the goodman group this list is a product of research in the Goodman Group;
it is not the official department of chemistry list of
academics or academic publications
university of cambridge  


List papers in: all subjects | Biological | Materials | Physical | Synthesis | Theory, Modelling and Informatics
All Publications (2012)


Evaluating Drosophila P53 As A Model System For Studying Cancer Mutations.
Herzog G, Joerger AC, Shmueli MD, Fersht AR, Gazit E, Segal D
Journal of Biological Chemistry 2012, 287, 44330-44337 DOI: 10.1074/jbc.M112.417980


Interaction Of Metallic Nanoparticles With Dielectric Substrates: Effect Of Optical Constants.
Hutter T, Elliott SR, Mahajan S
Nanotechnology 2013, 24, 035201- DOI: 10.1088/0957-4484/24/3/035201


Hiv Gag Polyprotein: Processing And Early Viral Particle Assembly.
Bell NM, Lever AM
2013, 21, 136-144 DOI: 10.1016/j.tim.2012.11.006


Take Home Lessons From Studies Of Related Proteins.
Nickson AA, Wensley BG, Clarke J
2013, 23, 66-74 DOI: 10.1016/j.sbi.2012.11.009


Towards An Exact Description Of Electronic Wavefunctions In Real Solids
Booth GH, Grüneis A, Kresse G, Alavi A
Nature 2012, , -


Towards An Exact Description Of Electronic Wavefunctions In Real Solids
Booth GH, Grüneis A, Grüneis A, Kresse G, Alavi A
Nature 2013, 493, 365-370 DOI: 10.1038/nature11770


In Vivo Translation Rates Can Substantially Delay The Cotranslational Folding Of The Escherichia Coli Cytosolic Proteome.
Ciryam P, Morimoto RI, Vendruscolo M, Dobson CM, O'Brien EP
Proceedings of the National Academy of Sciences of USA 2013, 110, E132-E140 DOI: 10.1073/pnas.1213624110


The Synthesis Of Bcr-Abl Inhibiting Anticancer Pharmaceutical Agents Imatinib, Nilotinib And Dasatinib.
Deadman BJ, Hopkin MD, Baxendale IR, Ley SV
Organic and Biomolecular Chemistry 2013, 11, 1766-1800 DOI: 10.1039/C2OB27003J


An Expeditious Synthesis Of Imatinib And Analogues Utilising Flow Chemistry Methods.
Hopkin MD, Baxendale IR, Ley SV
Organic and Biomolecular Chemistry 2013, 11, 1822-1839 DOI: 10.1039/C2OB27002A


A Family Of Simple Benzene 1,3,5-Tricarboxamide (Bta) Aromatic Carboxylic Acid Hydrogels.
Howe RC, Smalley AP, Guttenplan AP, Doggett MW, Eddleston MD, Tan JC, Lloyd GO
Chemical Communications 2013, 49, 4268-4270 DOI: 10.1039/C2CC37428E


Evolution Of Dynamic Combinatorial Chemistry
Cougnon FBL, Sanders JKM
Accounts of Chemical Research 2012, 45, 2211-2221 DOI: 10.1021/ar200240m


Real-Time And In Situ Monitoring Of Mechanochemical Milling Reactions.
Friščić T, Halasz I, Beldon PJ, Belenguer AM, Adams F, Kimber SA, Honkimäki V, Dinnebier RE
Nature Chemistry 2013, 5, 66-73 DOI: 10.1038/nchem.1505


Elimination Of The Translational Kinetic Energy Contamination In Pre-Born-Oppenheimer Calculations
Simmen B, Mat́yus E, Reiher M
Molecular Physics: an international journal in the field of chemical physics 2013, 111, 2086-2092 DOI: 10.1080/00268976.2013.783938


Preconditioning Of Microglia With Parkinson-Linked Alpha-Synuclein Affects The Response Induced By Toll-Like Receptor (Tlr) Stimulation
Roodveldt C, Labrador-Garrido A, Gonzalez-Rey E, Lachaud CC, Guilliams T, Fernandez-Montesinos R, Hmadcha A, Delgado M, Dobson CM, Pozo D
Journal of Neuroimmunology 2012, 253, 146-147


Capillary Condensation In One-Dimensional Irregular Confinement
Handford TP, Perez-Reche FJ, Taraskin SN
2012, , - DOI: 10.1103/PhysRevE.88.012139


Water Evaporation: A Transition Path Sampling Study
Varilly P, Chandler D
2012, 117, 1419-1428 DOI: 10.1021/jp310070y


Understanding Pathogenic Single-Nucleotide Polymorphisms In Multidomain Proteins--Studies Of Isolated Domains Are Not Enough.
Randles LG, Dawes GJ, Wensley BG, Steward A, Nickson AA, Clarke J
The Federation of European Biochemical Societies (FEBS) Journal 2013, 280, 1018-1027 DOI: 10.1111/febs.12094


Transformations Within A Network Of Cadmium Architectures.
Meng W, Ronson TK, Clegg JK, Nitschke JR
Angewandte Chemie International Edition 2013, 52, 1017-1021 DOI: 10.1002/anie.201206990


An Acetylene-Bridged 6,8-Purine Dimer As A Fluorescent Switch-On Probe For Parallel G-Quadruplexes.
Nikan M, Di Antonio M, Abecassis K, McLuckie K, Balasubramanian S
Angewandte Chemie International Edition 2013, 52, 1428-1431 DOI: 10.1002/anie.201207075


An Rna Hairpin To G-Quadruplex Conformational Transition.
Bugaut A, Murat P, Balasubramanian S
Journal of the American Chemical Society 2012, 134, 19953-19956 DOI: 10.1021/ja308665g


Salt Anions Promote The Conversion Of Hypf-N Into Amyloid-Like Oligomers And Modulate The Structure Of The Oligomers And The Monomeric Precursor State.
Campioni S, Mannini B, López-Alonso JP, Shalova IN, Penco A, Mulvihill E, Laurents DV, Relini A, Chiti F
Journal of Molecular Biology 2012, 424, 132-149 DOI: 10.1016/j.jmb.2012.09.023


Dephosphorylation Reactions Of Mono-, Di-, And Triesters Of 2,4-Dinitrophenyl Phosphate With Deferoxamine And Benzohydroxamic Acid
Medeiros M, Orth ES, Manfredi AM, Pavez P, Micke GA, Kirby AJ, Nome F
Journal of Organic Chemistry 2012, 77, 10907-10913 DOI: 10.1021/jo302374q


Intramolecular Nitrone Dipolar Cycloadditions: Control Of Regioselectivity And Synthesis Of Naturally-Occurring Spirocyclic Alkaloids.
Hodges AJ, Adams JP, Bond AD, Holmes AB, Press NJ, Roughley SD, Ryan JH, Saubern S, Smith CJ, Turnbull MD, Newton AF
Organic and Biomolecular Chemistry 2012, 10, 8963-8974 DOI: 10.1039/C2OB26333E


Virtual Screening Of Cb(2) Receptor Agonists From Bayesian Network And High-Throughput Docking: Structural Insights Into Agonist-Modulated Gpcr Features.
Renault N, Laurent X, Farce A, El Bakali J, Mansouri R, Gervois P, Millet R, Desreumaux P, Furman C, Chavatte P
Chemical Biology and Drug Design 2013, 81, 442-454 DOI: 10.1111/cbdd.12095


Mode-Specificity And Transition State-Specific Energy Redistribution In The Chemisorption Of Ch4 On Ni{100}.
Sacchi M, Wales DJ, Jenkins SJ
Physical Chemistry Chemical Physics 2012, 14, 15879-15887 DOI: 10.1039/C2CP42345F


Pipette-Surface Interaction: Current Enhancement And Intrinsic Force.
Clarke RW, Zhukov A, Richards O, Johnson N, Ostanin V, Klenerman D
Journal of the American Chemical Society 2013, 135, 322-329 DOI: 10.1021/ja3094586


Tuning Fluorescent Molecules By Inclusion In A Metal-Organic Framework: An Experimental And Computational Study
Yan D, Lloyd GO, Delori A, Jones W, Duan X
ChemPlusChem 2012, 77, 1112-1118 DOI: 10.1002/cplu.201200245


(S)-(-)-1-Phenyl-Ethanaminium Hexa-Noate.
Wood MH, Clarke SM
Acta Crystallographica Section E: Structure Reports Online 2012, 68, o3335- DOI: 10.1107/S1600536812045746


Quasi-Continuous Interpolation Scheme For Pathways Between Distant Configurations
Wales DJ, Carr JM
Journal of Chemical Theory and Computation 2012, 8, 5020-5034 DOI: 10.1021/ct3004832


Improving The Solubility Of A New Class Of Antiinflammatory Pharmacodynamic Hybrids, That Release Nitric Oxide And Inhibit Cycloxygenase-2 Isoenzyme.
Biava M, Battilocchio C, Poce G, Alfonso S, Consalvi S, Porretta GC, Schenone S, Calderone V, Martelli A, Testai L, Ghelardini C, Di Cesare Mannelli L, Sautebin L, Rossi A, Giordani A, Patrignani P, Anzini M
European Journal of Medicinal Chemistry 2012, 58, 287-298 DOI: 10.1016/j.ejmech.2012.10.014


Understanding The Sensitivity Of Cavity-Enhanced Absorption Spectroscopy: Pathlength Enhancement Versus Noise Suppression
Ouyang B, Jones RL
Applied Physics B: Lasers and Optics 2012, 109, 581-591 DOI: 10.1007/s00340-012-5178-3


Pharmaceutical Cocrystals And Poorly Soluble Drugs.
Thakuria R, Delori A, Jones W, Lipert MP, Roy L, Rodríguez-Hornedo N
International Journal of Pharmaceutics 2013, 453, 101-125 DOI: 10.1016/j.ijpharm.2012.10.043


Synthesis And Use Of A Trifluoromethylated Azomethine Ylide Precursor.
Tran G, Meier R, Harris L, Browne DL, Ley SV
Journal of Organic Chemistry 2012, 77, 11071-11078 DOI: 10.1021/jo302052m


Slow, Reversible, Coupled Folding And Binding Of The Spectrin Tetramerization Domain.
Shammas SL, Rogers JM, Hill SA, Clarke J
Biophysical Journal 2012, 103, 2203-2214 DOI: 10.1016/j.bpj.2012.10.012


The Formation Of High-Purity Isocyanurate Through Proazaphosphatrane-Catalysed Isocyanate Cyclo-Trimerisation: Computational Insights.
Gibb JN, Goodman JM
Organic and Biomolecular Chemistry 2013, 11, 90-97 DOI: 10.1039/C2OB26547H


Structural Parameters Governing The Dynamic Combinatorial Synthesis Of Catenanes In Water
Cougnon FBL, Ponnuswamy N, Jenkins NA, Pantos GD, Sanders JKM
Journal of the American Chemical Society 2012, 134, 19129-19135 DOI: 10.1021/ja3075727


Communication: Excited States, Dynamic Correlation Functions And Spectral Properties From Full Configuration Interaction Quantum Monte Carlo
Booth GH
2012, 137, - DOI: 10.1063/1.4766327


Immobilization Of A Molecular Cobaloxime Catalyst For Hydrogen Evolution On A Mesoporous Metal Oxide Electrode.
Muresan NM, Willkomm J, Mersch D, Vaynzof Y, Reisner E
Angewandte Chemie International Edition 2012, 51, 12749-12753 DOI: 10.1002/anie.201207448


Discovery Of Schaeffer'S Acid Analogues As Lead Structures Of Mycobacterium Tuberculosis Type Ii Dehydroquinase Using A Rational Drug Design Approach.
Schmidt MF, Korb O, Howard NI, Dias MV, Blundell TL, Abell C
ChemMedChem: chemistry enabling drug discovery 2013, 8, 54-58 DOI: 10.1002/cmdc.201200508


Watersheds Are Schramm-Loewner Evolution Curves.
Daryaei E, Araújo NA, Schrenk KJ, Rouhani S, Herrmann HJ
Physical Review Letters 2012, 109, 218701-


New Routes To Cu(I)/Cu Nanocatalysts For The Multicomponent Click Synthesis Of 1,2,3-Triazoles.
Abdulkin P, Moglie Y, Knappett BR, Jefferson DA, Yus M, Alonso F, Wheatley AE
Nanoscale 2013, 5, 342-350 DOI: 10.1039/C2NR32570E


Highly Enantio- And Diastereoselective Generation Of Two Quaternary Centers In Spirocyclopropanation Of Oxindole Derivatives.
Noole A, Sucman NS, Kabeshov MA, Kanger T, Macaev FZ, Malkov AV
Chemistry: A European Journal 2012, 18, 14929-14933 DOI: 10.1002/chem.201203099


Organosulfates In Humic-Like Substance Fraction Isolated From Aerosols At Seven Locations In East Asia: A Study By Ultra-High-Resolution Mass Spectrometry.
Lin P, Yu JZ, Engling G, Kalberer M
Environmental Science and Technology (Washington) 2012, 46, 13118-13127 DOI: 10.1021/es303570v


Probing Ergodicity In Granular Matter.
Paillusson F, Frenkel D
Physical Review Letters 2012, 109, 208001-


Graphene-Passivated Nickel As An Oxidation-Resistant Electrode For Spintronics.
Dlubak B, Martin MB, Weatherup RS, Yang H, Deranlot C, Blume R, Schloegl R, Fert A, Anane A, Hofmann S, Seneor P, Robertson J
ACS Nano 2012, 6, 10930-10934 DOI: 10.1021/nn304424x


Orthogonal Switching Of A Single Supramolecular Complex.
Tian F, Jiao D, Biedermann F, Scherman OA
Nature Communications 2012, 3, 1207- DOI: 10.1038/ncomms2198


Intracellular Release Of Endocytosed Nanoparticles Upon A Change Of Ligand-Receptor Interaction.
Vácha R, Martinez-Veracoechea FJ, Frenkel D
ACS Nano 2012, 6, 10598-10605 DOI: 10.1021/nn303508c


The Kinetics And Folding Pathways Of Intramolecular G-Quadruplex Nucleic Acids.
Zhang AY, Balasubramanian S
Journal of the American Chemical Society 2012, 134, 19297-19308 DOI: 10.1021/ja309851t


Discovery Of An Organic Trefoil Knot
Ponnuswamy N, Cougnon FBL, Clough JM, Pantos GD, Sanders JKM
Science 2012, 338, 783-785 DOI: 10.1126/science.1227032


A Simple Analytical Formula For The Free-Energy Of Ligand-Receptor Mediated Interactions
Angioletti-Uberti S, Varilly P, Mognetti BM, Tkachenko AV, Frenkel D
2012, , - DOI: 10.1063/1.4775806


On The Polymorphism Of Griseofulvin: Identification Of Two Additional Polymorphs.
Mahieu A, Willart JF, Dudognon E, Eddleston MD, Jones W, Danède F, Descamps M
Journal of Pharmaceutical Sciences 2013, 102, 462-468 DOI: 10.1002/jps.23349


Insights On The Mechanism Of Formation Of Protein Microspheres In A Biphasic System.
Silva R, Ferreira H, Azoia NG, Shimanovich U, Freddi G, Gedanken A, Cavaco-Paulo A
Molecular Pharmaceutics 2012, 9, 3079-3088 DOI: 10.1021/mp3001827


Highlights From The 47Th Euchem Conference On Stereochemistry, BüRgenstock, Switzerland, May 2012.
Sheppard TD, Snaddon TN
Chemical Communications 2012, 48, 11597-11600 DOI: 10.1039/C2CC90366K


High Selectivity Of The γ-Aminobutyric Acid Transporter 2 (Gat-2, Slc6A13) Revealed By Structure-Based Approach.
Schlessinger A, Wittwer MB, Dahlin A, Khuri N, Bonomi M, Fan H, Giacomini KM, Sali A
Journal of Biological Chemistry 2012, 287, 37745-37756 DOI: 10.1074/jbc.M112.388157


Synthesis Of The C20-C32 Tetrahydropyran Core Of The Phorboxazoles And The C22 Epimer Via A Stereodivergent Michael Reaction.
Clarke PA, Ermanis K
Organic Letters 2012, 14, 5550-5553 DOI: 10.1021/ol3026523


Total Synthesis Of Alotaketal A.
Xuan M, Paterson I, Dalby SM
Organic Letters 2012, 14, 5492-5495 DOI: 10.1021/ol302570k


Azepane Quaternary Amino Acids As Effective Inducers Of 3(10) Helix Conformations.
Núñez-Villanueva D, Infantes L, García-López MT, González-Muñiz R, Martín-Martínez M
Journal of Organic Chemistry 2012, 77, 9833-9839 DOI: 10.1021/jo301379r


Alpha-Synuclein Pore Forming Activity Upon Membrane Association.
Tosatto L, Andrighetti AO, Plotegher N, Antonini V, Tessari I, Ricci L, Bubacco L, Dalla Serra M
Biochimica et Biophysica Acta: international journal of biochemistry and biophysics 2012, 1818, 2876-2883 DOI: 10.1016/j.bbamem.2012.07.007


Felodipine-Diazabicyclo[2.2.2]Octane-Water (1/1/1).
Solanko KA, Surov AO, Perlovich GL, Bauer-Brandl A, Bond AD
Acta Crystallographica Section C: Crystal Structure Communications 2012, 68, o456-o458 DOI: 10.1107/S0108270112043405


Complementing High-Throughput X-Ray Powder Diffraction Data With Quantum-Chemical Calculations: Application To Piroxicam Form Iii.
Naelapää K, van de Streek J, Rantanen J, Bond AD
Journal of Pharmaceutical Sciences 2012, 101, 4214-4219 DOI: 10.1002/jps.23287


Direct Surface Analysis Of Time-Resolved Aerosol Impactor Samples With Ultrahigh-Resolution Mass Spectrometry.
Fuller SJ, Zhao Y, Cliff SS, Wexler AS, Kalberer M
Analytical Chemistry 2012, 84, 9858-9864 DOI: 10.1021/ac3020615


Chemical Physics Of Protein Folding.
Wolynes PG, Eaton WA, Fersht AR
Proceedings of the National Academy of Sciences of USA 2012, 109, 17770-17771 DOI: 10.1073/pnas.1215733109


Amyloid-β Oligomers Are Sequestered By Both Intracellular And Extracellular Chaperones.
Narayan P, Meehan S, Carver JA, Wilson MR, Dobson CM, Klenerman D
Biochemistry 2012, 51, 9270-9276 DOI: 10.1021/bi301277k


Four-Site Cooperative Spin Crossover In A Mononuclear Fe(Ii) Complex.
Lennartson A, Bond AD, Piligkos S, McKenzie CJ
Angewandte Chemie International Edition 2012, 51, 11049-11052 DOI: 10.1002/anie.201204207


Aqueous Self-Assembly Of An Electroluminescent Double-Helical Metallopolymer.
de Hatten X, Asil D, Friend RH, Nitschke JR
Journal of the American Chemical Society 2012, 134, 19170-19178 DOI: 10.1021/ja308055s


Dissecting Fragment-Based Lead Discovery At The Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1α Protein-Protein Interface.
Van Molle I, Thomann A, Buckley DL, So EC, Lang S, Crews CM, Ciulli A
Chemistry and Biology 2012, 19, 1300-1312 DOI: 10.1016/j.chembiol.2012.08.015


Dihydroazulene Photoswitch Operating In Sequential Tunneling Regime: Synthesis And Single-Molecule Junction Studies
Broman SL, Lara-Avila S, Thisted CL, Bond AD, Kubatkin S, Danilov A, Nielsen MB
Advanced Functional Materials 2012, 22, 4249-4258 DOI: 10.1002/adfm.201200897


Proteinaceous Microspheres For Targeted Rna Delivery Prepared By An Ultrasonic Emulsification Method
Shimanovich U, Eliaz D, Zigdon S, Volkov V, Aizer A, Cavaco-Paulo A, Michaeli S, Shav-Tal Y, Gedanken A
2012, 1, 82-90


Quantitative Sers Using The Sequestration Of Small Molecules Inside Precise Plasmonic Nanoconstructs.
Kasera S, Biedermann F, Baumberg JJ, Scherman OA, Mahajan S
Nano Letters: a journal dedicated to nanoscience and nanotechnology 2012, 12, 5924-5928 DOI: 10.1021/nl303345z


How To Share Underground Reservoirs.
Schrenk KJ, Araújo NA, Herrmann HJ
Scientific Reports 2012, 2, 751- DOI: 10.1038/srep00751


Dihydroazulene-Buckminsterfullerene Conjugates.
Santella M, Mazzanti V, Jevric M, Parker CR, Broman SL, Bond AD, Nielsen MB
Journal of Organic Chemistry 2012, 77, 8922-8932 DOI: 10.1021/jo301306y


Daxx Envelops A Histone H3.3-H4 Dimer For H3.3-Specific Recognition.
Elsässer SJ, Huang H, Lewis PW, Chin JW, Allis CD, Patel DJ
Nature 2012, 491, 560-565 DOI: 10.1038/nature11608


Design Of Peptide-Membrane Interactions To Modulate Single-File Water Transport Through Modified Gramicidin Channels.
Portella G, Polupanow T, Zocher F, Boytsov DA, Pohl P, Diederichsen U, de Groot BL
Biophysical Journal 2012, 103, 1698-1705 DOI: 10.1016/j.bpj.2012.08.059


Colloidal Crystals Full Of Invisible Vacancies.
Frenkel D
Proceedings of the National Academy of Sciences of USA 2012, 109, 17728-17729 DOI: 10.1073/pnas.1215398109


Solid State Grinding As A Tool To Aid Enantiomeric Resolution By Cocrystallisation.
Eddleston MD, Arhangelskis M, Friščić T, Jones W
Chemical Communications 2012, 48, 11340-11342 DOI: 10.1039/C2CC36130B


Lithocholic Acid Is An Endogenous Inhibitor Of Mdm4 And Mdm2.
Vogel SM, Bauer MR, Joerger AC, Wilcken R, Brandt T, Veprintsev DB, Rutherford TJ, Fersht AR, Boeckler FM
Proceedings of the National Academy of Sciences of USA 2012, 109, 16906-16910 DOI: 10.1073/pnas.1215060109


Multinuclear Nmr Spectroscopic Studies Of Structure And Dynamics In Hydrous Naalsi3O8 And Ca0.5Alsi3O8 Glasses
Indris S, Heitjans P, Grey CP
Journal of Non-Crystalline Solids 2012, 358, 2862-2867 DOI: 10.1016/j.jnoncrysol.2012.07.019


Electronic Effects On The Melting Of Small Gallium Clusters.
Steenbergen KG, Schebarchov D, Gaston N
Journal of Chemical Physics 2012, 137, 144307- DOI: 10.1063/1.4757420


Synthesis And Photophysics Of Fully π-Conjugated Heterobis-Functionalized Polymeric Molecular Wires Via Suzuki Chain-Growth Polymerization.
Elmalem E, Biedermann F, Johnson K, Friend RH, Huck WT
Journal of the American Chemical Society 2012, 134, 17769-17777 DOI: 10.1021/ja3080677


Small-Molecule Inhibitors Of The Interaction Between The E3 Ligase Vhl And Hif1α.
Buckley DL, Gustafson JL, Van Molle I, Roth AG, Tae HS, Gareiss PC, Jorgensen WL, Ciulli A, Crews CM
Angewandte Chemie International Edition 2012, 51, 11463-11467 DOI: 10.1002/anie.201206231


Synthesis Of A Four-Component [3]Catenane Using Three Distinct Noncovalent Interactions.
Alemán García MÁ, Bampos N
Organic and Biomolecular Chemistry 2013, 11, 27-30 DOI: 10.1039/C2OB26587G


The Mirror Crack'D: Both Pigment And Structure Contribute To The Glossy Blue Appearance Of The Mirror Orchid, Ophrys Speculum.
Vignolini S, Davey MP, Bateman RM, Rudall PJ, Moyroud E, Tratt J, Malmgren S, Steiner U, Glover BJ
New Phytologist 2012, 196, 1038-1047 DOI: 10.1111/j.1469-8137.2012.04356.x


Selective Rna Versus Dna G-Quadruplex Targeting By In Situ Click Chemistry.
Di Antonio M, Biffi G, Mariani A, Raiber EA, Rodriguez R, Balasubramanian S
Angewandte Chemie International Edition 2012, 51, 11073-11078 DOI: 10.1002/anie.201206281


Spin-Transfer Pathways In Paramagnetic Lithium Transition-Metal Phosphates From Combined Broadband Isotropic Solid-State Mas Nmr Spectroscopy And Dft Calculations.
Clément RJ, Pell AJ, Middlemiss DS, Strobridge FC, Miller JK, Whittingham MS, Emsley L, Grey CP, Pintacuda G
Journal of the American Chemical Society 2012, 134, 17178-17185 DOI: 10.1021/ja306876u


A Highly Compliant Protein Native State With A Spontaneous-Like Mechanical Unfolding Pathway.
Heidarsson PO, Valpapuram I, Camilloni C, Imparato A, Tiana G, Poulsen FM, Kragelund BB, Cecconi C
Journal of the American Chemical Society 2012, 134, 17068-17075 DOI: 10.1021/ja305862m


Building On Architectural Principles For Three-Dimensional Metallosupramolecular Construction.
Smulders MM, Riddell IA, Browne C, Nitschke JR
Chemical Society Reviews 2013, 42, 1728-1754 DOI: 10.1039/C2CS35254K


Electron Transfer In Dye-Sensitised Semiconductors Modified With Molecular Cobalt Catalysts: Photoreduction Of Aqueous Protons.
Lakadamyali F, Reynal A, Kato M, Durrant JR, Reisner E
Chemistry: A European Journal 2012, 18, 15464-15475 DOI: 10.1002/chem.201202149


Connecting Macroscopic Observables And Microscopic Assembly Events In Amyloid Formation Using Coarse Grained Simulations.
Bieler NS, Knowles TP, Frenkel D, Vácha R
PLoS Computational Biology 2012, 8, e1002692- DOI: 10.1371/journal.pcbi.1002692


Benzyl-Ammonium Hexa-Noate.
Wood MH, Clarke SM
Acta Crystallographica Section E: Structure Reports Online 2012, 68, o3004- DOI: 10.1107/S1600536812039931


Kinetic Control Of Catalytic Cvd For High-Quality Graphene At Low Temperatures.
Weatherup RS, Dlubak B, Hofmann S
ACS Nano 2012, 6, 9996-10003 DOI: 10.1021/nn303674g


Crucial Role Of Dynamic Linker Histone Binding And Divalent Ions For Dna Accessibility And Gene Regulation Revealed By Mesoscale Modeling Of Oligonucleosomes.
Collepardo-Guevara R, Schlick T
Nucleic Acids Research 2012, 40, 8803-8817 DOI: 10.1093/nar/gks600


Anion-Induced Reconstitution Of A Self-Assembling System To Express A Chloride-Binding Co(10)L(15) Pentagonal Prism.
Riddell IA, Smulders MM, Clegg JK, Hristova YR, Breiner B, Thoburn JD, Nitschke JR
Nature Chemistry 2012, 4, 860- DOI: 10.1038/nchem.1456


Interaction Between The C-Terminal Domains Of Measles Virus Nucleoprotein And Phosphoprotein: A Tight Complex Implying One Binding Site.
Blocquel D, Habchi J, Costanzo S, Doizy A, Oglesbee M, Longhi S
Protein Science 2012, 21, 1577-1585 DOI: 10.1002/pro.2138


Host-Guest Interactions In Acid-Porphyrin Complexes.
Webb MJ, Deroo S, Robinson CV, Bampos N
Chemical Communications 2012, 48, 9358-9360 DOI: 10.1039/C2CC33668E


4-Oxo-1,4-Dihydropyridines As Selective Cb₂ Cannabinoid Receptor Ligands. Part 2: Discovery Of New Agonists Endowed With Protective Effect Against Experimental Colitis.
El Bakali J, Gilleron P, Body-Malapel M, Mansouri R, Muccioli GG, Djouina M, Barczyk A, Klupsch F, Andrzejak V, Lipka E, Furman C, Lambert DM, Chavatte P, Desreumaux P, Millet R
Journal of Medicinal Chemistry 2012, 55, 8948-8952 DOI: 10.1021/jm3008568


Highly Fluorescent Benzofuran Derivatives Of The Gfp Chromophore
Christensen MA, Jennum K, Abrahamsen PB, Pia EAD, Lincke K, Broman SL, Nygaard DB, Bond AD, Nielsen MB
RSC Advances 2012, 2, 8243-8249 DOI: 10.1039/C2RA21380J


Inhibition Of The Production Of The Pseudomonas Aeruginosa Virulence Factor Pyocyanin In Wild-Type Cells By Quorum Sensing Autoinducer-Mimics.
Morkunas B, Galloway WR, Wright M, Ibbeson BM, Hodgkinson JT, O'Connell KM, Bartolucci N, Della Valle M, Welch M, Spring DR
Organic and Biomolecular Chemistry 2012, 10, 8452-8464 DOI: 10.1039/C2OB26501J


Anti-Cancer Drug Development: Computational Strategies To Identify And Target Proteins Involved In Cancer Metabolism.
Mak L, Liggi S, Tan L, Kusonmano K, Rollinger JM, Koutsoukas A, Glen RC, Kirchmair J
Current Pharmaceutical Design 2013, 19, 532-577


Rapid Formation Of Secondary Organic Aerosol From The Photolysis Of 1-Nitronaphthalene: Role Of Naphthoxy Radical Self-Reaction.
Healy RM, Chen Y, Kourtchev I, Kalberer M, O'Shea D, Wenger JC
Environmental Science and Technology (Washington) 2012, 46, 11813-11820 DOI: 10.1021/es302841j


Pointillist Structural Color In Pollia Fruit.
Vignolini S, Rudall PJ, Rowland AV, Reed A, Moyroud E, Faden RB, Baumberg JJ, Glover BJ, Steiner U
Proceedings of the National Academy of Sciences of USA 2012, 109, 15712-15715 DOI: 10.1073/pnas.1210105109


Sequence-Dependent Sliding Kinetics Of P53.
Leith JS, Tafvizi A, Huang F, Uspal WE, Doyle PS, Fersht AR, Mirny LA, van Oijen AM
Proceedings of the National Academy of Sciences of USA 2012, 109, 16552-16557 DOI: 10.1073/pnas.1120452109


Domain-Domain Interactions In Full-Length P53 And A Specific Dna Complex Probed By Methyl Nmr Spectroscopy.
Bista M, Freund SM, Fersht AR
Proceedings of the National Academy of Sciences of USA 2012, 109, 15752-15756 DOI: 10.1073/pnas.1214176109


Bacterial Biosynthetic Gene Clusters Encoding The Anti-Cancer Haterumalide Class Of Molecules: Biogenesis Of The Broad Spectrum Antifungal And Anti-Oomycete Compound, Oocydin A.
Matilla MA, Stöckmann H, Leeper FJ, Salmond GP
Journal of Biological Chemistry 2012, 287, 39125-39138 DOI: 10.1074/jbc.M112.401026


A Rationally Designed Six-Residue Swap Generates Comparability In The Aggregation Behavior Of α-Synuclein And β-Synuclein.
Roodveldt C, Andersson A, De Genst EJ, Labrador-Garrido A, Buell AK, Dobson CM, Tartaglia GG, Vendruscolo M
Biochemistry 2012, 51, 8771-8778 DOI: 10.1021/bi300558q


Catalysis
Castle CM
2012, , 750-791


Catalysis
Beller M, Renken A, Santen RAV
2012, , -


Distinct Mechanisms Of Calmodulin Binding And Regulation Of Adenylyl Cyclases 1 And 8.
Masada N, Schaks S, Jackson SE, Sinz A, Cooper DM
Biochemistry 2012, 51, 7917-7929 DOI: 10.1021/bi300646y


Supramolecular Polymers.
Huang F, Scherman OA
Chemical Society Reviews 2012, 41, 5879-5880 DOI: 10.1039/C2CS90071H


Supramolecular Polymeric Hydrogels.
Appel EA, del Barrio J, Loh XJ, Scherman OA
Chemical Society Reviews 2012, 41, 6195-6214 DOI: 10.1039/C2CS35264H


Mice Carrying A Complete Deletion Of The Talin2 Coding Sequence Are Viable And Fertile.
Debrand E, Conti FJ, Bate N, Spence L, Mazzeo D, Pritchard CA, Monkley SJ, Critchley DR
Biochemical and Biophysical Research Communications 2012, 426, 190-195 DOI: 10.1016/j.bbrc.2012.08.061


Prominent Effect Of Soil Network Heterogeneity On Microbial Invasion
Perez-Reche FJ, Taraskin SN, Otten W, Viana MP, Costa LDF, Gilligan CA
2012, 109, 098102- DOI: 10.1103/PhysRevLett.109.098102


Emergence Of Critical Phenomena In Full Configuration Interaction Quantum Monte Carlo
Shepherd JJ, Schwarz LR, Thomas RE, Booth GH, Frenkel D, Alavi A
2012, , -


Continuous Flow Reaction Monitoring Using An On-Line Miniature Mass Spectrometer.
Browne DL, Wright S, Deadman BJ, Dunnage S, Baxendale IR, Turner RM, Ley SV
Rapid Communications in Mass Spectrometry 2012, 26, 1999-2010 DOI: 10.1002/rcm.6312


Application Of Fragment Screening And Merging To The Discovery Of Inhibitors Of The Mycobacterium Tuberculosis Cytochrome P450 Cyp121.
Hudson SA, McLean KJ, Surade S, Yang YQ, Leys D, Ciulli A, Munro AW, Abell C
Angewandte Chemie International Edition 2012, 51, 9311-9316 DOI: 10.1002/anie.201202544


Mean-Field Theory Of The Phase Diagram Of Ultrasoft, Oppositely Charged Polyions In Solution
Nikoubashman A, Hansen J-P, Kahl G
Journal of Chemical Physics 2012, 137, - DOI: 10.1063/1.4748378


Using Ligand-Mapping Simulations To Design A Ligand Selectively Targeting A Cryptic Surface Pocket Of Polo-Like Kinase 1.
Tan YS, Sledź P, Lang S, Stubbs CJ, Spring DR, Abell C, Best RB
Angewandte Chemie International Edition 2012, , - DOI: 10.1002/anie.201205676


Hsp90: Structure And Function.
Jackson SE
Topics in Current Chemistry 2013, 328, 155-240 DOI: 10.1007/128_2012_356


Efficient Long-Range Stereochemical Communication And Cooperative Effects In Self-Assembled Fe4L6 Cages.
Ousaka N, Grunder S, Castilla AM, Whalley AC, Stoddart JF, Nitschke JR
Journal of the American Chemical Society 2012, 134, 15528-15537 DOI: 10.1021/ja306615d


Synthesis Of Enantiomerically Enriched 3-Amino-2-Oxindoles Through A Palladium-Mediated Asymmetric Intramolecular Arylation Of α-Ketimino Amides.
Tolstoy P, Lee SX, Sparr C, Ley SV
Organic Letters 2012, 14, 4810-4813 DOI: 10.1021/ol302119j


Highly Non-Linear Microfluidic Resistor Elements For Flow Rate-Dependent Addressing Of Microchannels
Rajah L, White DA, Knowles TPJ
International Journal of Nonlinear Sciences and Numerical Simulation 2012, 13, 319-323 DOI: 10.1515/ijnsns-2012-0401


In Support Of The Bmrb.
Markley JL, Akutsu H, Asakura T, Baldus M, Boelens R, Bonvin A, Kaptein R, Bax A, Bezsonova I, Gryk MR, Hoch JC, Korzhnev DM, Maciejewski MW, Case D, Chazin WJ, Cross TA, Dames S, Kessler H, Lange O, Madl T, Reif B, Sattler M, Eliezer D, Fersht A, Forman-Kay J, Kay LE, Fraser J, Gross J, Kortemme T, Sali A, Fujiwara T, Gardner K, Luo X, Rizo-Rey J, Rosen M, Gil RR, Ho C, Rule G, Gronenborn AM, Ishima R, Klein-Seetharaman J, Tang P, van der Wel P, Xu Y, Grzesiek S, Hiller S, Seelig J, Laue ED, Mott H, Nietlispach D, Barsukov I, Lian LY, Middleton D, Blumenschein T, Moore G, Campbell I, Schnell J, Vakonakis IJ, Watts A, Conte MR, Mason J, Pfuhl M, Sanderson MR, Craven J, Williamson M, Dominguez C, Roberts G, Günther U, Overduin M, Werner J, Williamson P, Blindauer C, Crump M, Driscoll P, Frenkiel T, Golovanov A, Matthews S, Parkinson J, Uhrin D, Williams M, Neuhaus D, Oschkinat H, Ramos A, Shaw DE, Steinbeck C, Vendruscolo M, Vuister GW, Walters KJ, Weinstein H, Wüthrich K, Yokoyama S
Nature Structural and Molecular Biology 2012, 19, 854-860 DOI: 10.1038/nsmb.2371


Nmr Chemical Shifts And Protein Dynamics
Camilloni C, Vendruscolo M
The Federation of European Biochemical Societies (FEBS) Journal 2012, 279, 529-529


Chaperones Suppress The Toxicity Of Aberrant Protein Aggregates. Molecular Insight Into The Mechanism Of Action
Mannini B, Campioni S, Boninsegna M, Penco A, Cascella R, Zampagni M, Wilson M, Meehan S, Roodveldt C, Dobson C, Relini A, Cecchi C, Chiti F
The Federation of European Biochemical Societies (FEBS) Journal 2012, 279, 224-224


The Constituents Of The Ink From A Qumran Inkwell: New Prospects For Provenancing The Ink On The Dead Sea Scrolls
Rasmussen KL, Tenorio AL, Bonaduce I, Colombini MP, Birolo L, Galano E, Amoresano A, Doudna G, Bond AD, Palleschi V, Lorenzetti G, Legnaioli S, van der Plicht J, Gunneweg J
Journal of Archaeological Science 2012, 39, 2956-2968 DOI: 10.1016/j.jas.2012.04.041


Shouldn'T Enantiomeric Purity Be Included In The 'Minimum Information About A Bioactive Entity? Response From The Miabe Group.
Orchard S, Al-Lazikani B, Bryant S, Clark D, Calder E, Dix I, Engkvist O, Forster M, Gaulton A, Gilson M, Glen R, Grigorov M, Hammond-Kosack K, Harland L, Hopkins A, Larminie C, Lynch N, Mann RK, Murray-Rust P, Piparo EL, Southan C, Steinbeck C, Wishart D, Hermjakob H, Overington J, Thornton J
Nature Reviews Drug Discovery 2012, 11, 730- DOI: 10.1038/nrd3503-c2


Enhanced Stability And Activity Of Temozolomide In Primary Glioblastoma Multiforme Cells With Cucurbit[N]Uril.
Appel EA, Rowland MJ, Loh XJ, Heywood RM, Watts C, Scherman OA
Chemical Communications 2012, 48, 9843-9845 DOI: 10.1039/C2CC35131E


The Redox Effect Of The [1,2-(Nh)2C6H4]2- Ligand In The Formation Of Transition Metal Compounds.
Stokes FA, Kloo L, Lv Y, Harford PJ, Wheatley AE, Wright DS
Chemical Communications 2012, 48, 11298-11300 DOI: 10.1039/C2CC35213C


Hierarchical Virtual Screening For The Discovery Of New Molecular Scaffolds In Antibacterial Hit Identification.
Ballester PJ, Mangold M, Howard NI, Robinson RL, Abell C, Blumberger J, Mitchell JB
Journal of the Royal Society Interface 2012, 9, 3196-3207 DOI: 10.1098/rsif.2012.0569


Nitrogen Adsorption And Desorption At Iron Pyrite Fes2{100} Surfaces.
Liu T, Temprano I, Jenkins SJ, King DA, Driver SM
Physical Chemistry Chemical Physics 2012, 14, 11491-11499 DOI: 10.1039/C2CP41549F


Pyridostatin Analogues Promote Telomere Dysfunction And Long-Term Growth Inhibition In Human Cancer Cells.
Müller S, Sanders DA, Di Antonio M, Matsis S, Riou JF, Rodriguez R, Balasubramanian S
Organic and Biomolecular Chemistry 2012, 10, 6537-6546 DOI: 10.1039/C2OB25830G


Alignment Of Electronic Energy Levels At Electrochemical Interfaces.
Cheng J, Sprik M
Physical Chemistry Chemical Physics 2012, 14, 11245-11267 DOI: 10.1039/C2CP41652B


Skin Cancer Risks Avoided By The Montreal Protocol--Worldwide Modeling Integrating Coupled Climate-Chemistry Models With A Risk Model For Uv.
van Dijk A, Slaper H, den Outer PN, Morgenstern O, Braesicke P, Pyle JA, Garny H, Stenke A, Dameris M, Kazantzidis A, Tourpali K, Bais AF
Photochemistry and Photobiology 2013, 89, 234-246 DOI: 10.1111/j.1751-1097.2012.01223.x


Glycosaminoglycans (Gags) Suppress The Toxicity Of Hypf-N Prefibrillar Aggregates.
Saridaki T, Zampagni M, Mannini B, Evangelisti E, Taddei N, Cecchi C, Chiti F
Journal of Molecular Biology 2012, 421, 616-630 DOI: 10.1016/j.jmb.2012.02.007


Facile Assembly Of An Efficient Coo(X) Water Oxidation Electrocatalyst From Co-Containing Polyoxotitanate Nanocages.
Lai YH, Lin CY, Lv Y, King TC, Steiner A, Muresan NM, Gan L, Wright DS, Reisner E
Chemical Communications 2013, 49, 4331-4333 DOI: 10.1039/C2CC34934E


Convergent Total Syntheses Of Callipeltosides A, B, And C.
Frost JR, Pearson CM, Snaddon TN, Booth RA, Ley SV
Angewandte Chemie International Edition 2012, 51, 9366-9371 DOI: 10.1002/anie.201204868


Chemical Synthesis Of Aspidosperma Alkaloids Inspired By The Reverse Of The Biosynthesis Of The Rhazinilam Family Of Natural Products.
McMurray L, Beck EM, Gaunt MJ
Angewandte Chemie International Edition 2012, 51, 9288-9291 DOI: 10.1002/anie.201204151


Selective Reduction Of Aqueous Protons To Hydrogen With A Synthetic Cobaloxime Catalyst In The Presence Of Atmospheric Oxygen.
Lakadamyali F, Kato M, Muresan NM, Reisner E
Angewandte Chemie International Edition 2012, 51, 9381-9384 DOI: 10.1002/anie.201204180


Aldol Reactions Catalyzed By L-Proline Functionalized Polymeric Nanoreactors In Water.
Lu A, Cotanda P, Patterson JP, Longbottom DA, O'Reilly RK
Chemical Communications 2012, 48, 9699-9701 DOI: 10.1039/C2CC35170F


Structural Phases Formed By No2/Co Co-Adsorption On Au{111} Surfaces.
Zhang T, King DA, Driver SM
Journal of Chemical Physics 2012, 137, 074703- DOI: 10.1063/1.4743901


Supramolecular Peptide Amphiphile Vesicles Through Host-Guest Complexation.
Jiao D, Geng J, Loh XJ, Das D, Lee TC, Scherman OA
Angewandte Chemie International Edition 2012, 51, 9633-9637 DOI: 10.1002/anie.201202947


Formation Of Ti28 Ln Cages, The Highest Nuclearity Polyoxotitanates (Ln = La, Ce).
Lv Y, Willkomm J, Leskes M, Steiner A, King TC, Gan L, Reisner E, Wood PT, Wright DS
Chemistry: A European Journal 2012, 18, 11867-11870 DOI: 10.1002/chem.201201827


Kinetic Mechanism Of P53 Oncogenic Mutant Aggregation And Its Inhibition.
Wilcken R, Wang G, Boeckler FM, Fersht AR
Proceedings of the National Academy of Sciences of USA 2012, 109, 13584-13589 DOI: 10.1073/pnas.1211550109


First-Order Rate-Determining Aggregation Mechanism Of P53 And Its Implications.
Wang G, Fersht AR
Proceedings of the National Academy of Sciences of USA 2012, 109, 13590-13595 DOI: 10.1073/pnas.1211557109


Protein Folding: Adding A Nucleus To Guide Helix Docking Reduces Landscape Roughness.
Wensley BG, Kwa LG, Shammas SL, Rogers JM, Clarke J
Journal of Molecular Biology 2012, 423, 273-283 DOI: 10.1016/j.jmb.2012.08.003


Titanium-Catalyzed Vinylic And Allylic C-F Bond Activation-Scope, Limitations And Mechanistic Insight.
Kuehnel MF, Holstein P, Kliche M, Krüger J, Matthies S, Nitsch D, Schutt J, Sparenberg M, Lentz D
Chemistry: A European Journal 2012, 18, 10701-10714 DOI: 10.1002/chem.201201125


Fluctuations In Water, The Hydrophobic Effect And Self-Assembly
Varilly PS, Patel AJ, Jamadagni SN, Acharya H, Hagan MF, Garde S, Chandler D, Knowles TPJ, Frenkel D
ACS National Meeting Book of Abstracts 2012, 244, -


Note On Naive Bayes Based On Binary Descriptors In Cheminformatics.
Townsend JA, Glen RC, Mussa HY
Journal of Chemical Information and Modeling 2012, 52, 2494-2500 DOI: 10.1021/ci200303m


Language, Semantics, And Chemistry: Why Computers Need To Say What We Mean
Glen RC
ACS National Meeting Book of Abstracts 2012, 244, -


Natural Language Parsing For Semantic Science
Hawizy L, Lowe D, Barjat H, Jessop D, Murray-Rust P
ACS National Meeting Book of Abstracts 2012, 244, -


Can We Build Artificially Intelligent Chemists?
Murray-Rust P
ACS National Meeting Book of Abstracts 2012, 244, -


Gold Nanoparticle Self-Assembly With Cucurbit[N]Urils In Microfluidic Droplets
Coulston RJ, Zhang J, Taylor R, Baumberg J, Abell C, Scherman OA
ACS National Meeting Book of Abstracts 2012, 244, -


Co-Translational Folding Of E. Coli'S Cytosolic Proteome Exhibits Kinetic Effects That Can Significantly Delay Folding
Ciryam P, Vendruscolo M, Dobson CM, O'Brien EP
ACS National Meeting Book of Abstracts 2012, 244, -


Integrative Self-Sorting Synthesis Of A Self-Assembled Metal-Organic Fe8Pt6L24 Cubic Cage
Smulders MMJ, Jimenez A, Nitschke JR
ACS National Meeting Book of Abstracts 2012, 244, -


Template-Directed Dynamic Combinatorial Chemistry
Stefankiewicz AR, Sambrook M, Sanders JKM
ACS National Meeting Book of Abstracts 2012, 244, -


Self-Assembly Of Topologically Complex Architectures
Black SP, Sanders JKM, Nitschke JR, Stefankiewicz AR, Smulders MMJ
ACS National Meeting Book of Abstracts 2012, 244, -


Exploring Activity Landscapes Through Molecular Reference Structures
Marcus D, Mussa HY, Bender A, Glen RC
ACS National Meeting Book of Abstracts 2012, 244, -


Insight Into The Doping Composition Of Iron Oxyhydroxides From Nmr Hyperfine Shifts: A Magnetic And Chemical Monte Carlo Approach
Ilott AJ, Middlemiss DS, Harrison RJ, Phillips BL, Grey CP
ACS National Meeting Book of Abstracts 2012, 244, -


Fragment-Based Approaches To Difficult And Less Difficult Targets
Abell C
ACS National Meeting Book of Abstracts 2012, 244, -


Genome-Wide Distribution Of 5-Formylcytosine In Embryonic Stem Cells Is Associated With Transcription And Depends On Thymine Dna Glycosylase.
Raiber EA, Beraldi D, Ficz G, Burgess HE, Branco MR, Murat P, Oxley D, Booth MJ, Reik W, Balasubramanian S
Genome Biology: biology for the post-genomic era 2012, 13, R69- DOI: 10.1186/gb-2012-13-8-r69


A State-To-State Dynamical Study Of The Br + H2 Reaction: Comparison Of Quantum And Classical Trajectory Results.
Panda AN, Herráez-Aguilar D, Jambrina PG, Aldegunde J, Althorpe SC, Aoiz FJ
Physical Chemistry Chemical Physics 2012, 14, 13067-13075 DOI: 10.1039/C2CP41825H


Composition-Structure Relationships In The Li-Ion Battery Electrode Material Lini0.5Mn1.5O4
Cabana J, Casas-Cabanas M, Omenya FO, Chernova NA, Zeng D, Whittingham MS, Grey CP
Chemistry of Materials 2012, 24, 2952-2964 DOI: 10.1021/cm301148d


Novel H2 Activation By A Tris[3,5-Bis(Trifluoromethyl)Phenyl]Borane Frustrated Lewis Pair.
Herrington TJ, Thom AJ, White AJ, Ashley AE
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 9019-9022 DOI: 10.1039/C2DT30384A


A Two-Directional Strategy For The Diversity-Oriented Synthesis Of Macrocyclic Scaffolds.
O'Connell KM, Beckmann HS, Laraia L, Horsley HT, Bender A, Venkitaraman AR, Spring DR
Organic and Biomolecular Chemistry 2012, 10, 7545-7551 DOI: 10.1039/C2OB26272J


Assessing Induced Folding Within The Intrinsically Disordered C-Terminal Domain Of The Henipavirus Nucleoproteins By Site-Directed Spin Labeling Epr Spectroscopy.
Martinho M, Habchi J, El Habre Z, Nesme L, Guigliarelli B, Belle V, Longhi S
Journal of Biomolecular Structure and Dynamics 2013, 31, 453-471 DOI: 10.1080/07391102.2012.706068


Intramolecular Carboboration Of Carbonyl Ligands To Form Boroxycarbenes.
Álvarez CM, Carrillo R, García-Rodríguez R, Miguel D
Chemical Communications 2012, 48, 7705-7707 DOI: 10.1039/c2cc33443g


Release Of High-Energy Water As An Essential Driving Force For The High-Affinity Binding Of Cucurbit[N]Urils.
Biedermann F, Uzunova VD, Scherman OA, Nau WM, De Simone A
Journal of the American Chemical Society 2012, 134, 15318-15323 DOI: 10.1021/ja303309e


Noncore Residues Influence The Kinetics Of Functional Ttr(105-115)-Based Amyloid Fibril Assembly.
Bongiovanni MN, Puri D, Goldie KN, Gras SL
Journal of Molecular Biology 2012, 421, 256-269 DOI: 10.1016/j.jmb.2011.12.020


Human Serum Albumin Can Regulate Amyloid-β Peptide Fiber Growth In The Brain Interstitium: Implications For Alzheimer Disease.
Stanyon HF, Viles JH
Journal of Biological Chemistry 2012, 287, 28163-28168 DOI: 10.1074/jbc.C112.360800


The Semantics Of Chemical Markup Language (Cml) For Computational Chemistry : Compchem.
Phadungsukanan W, Kraft M, Townsend JA, Murray-Rust P
Journal of Cheminformatics 2012, 4, 15- DOI: 10.1186/1758-2946-4-15


Continuous Multiple Liquid-Liquid Separation: Diazotization Of Amino Acids In Flow.
Hu DX, O'Brien M, Ley SV
Organic Letters 2012, 14, 4246-4249 DOI: 10.1021/ol301930h


A Clathrate-I Phase With Li-Ge Framework.
Liang Y, Böhme B, Ormeci A, Borrmann H, Pecher O, Haarmann F, Schnelle W, Baitinger M, Grin Y
Chemistry: A European Journal 2012, 18, 9818-9822 DOI: 10.1002/chem.201202069


Adp Ribosylation Adapts An Er Chaperone Response To Short-Term Fluctuations In Unfolded Protein Load.
Chambers JE, Petrova K, Tomba G, Vendruscolo M, Ron D
The Journal of Cell Biology 2012, 198, 371-385 DOI: 10.1083/jcb.201202005


Fabrication Of Microgel Particles With Complex Shape Via Selective Polymerization Of Aqueous Ttwo-Phase Systems.
Ma S, Thiele J, Liu X, Bai Y, Abell C, Huck WT
Small 2012, 8, 2356-2360 DOI: 10.1002/smll.201102715


Anion-Induced Reconstitution Of A Self-Assembling System To Express A Chloride-Binding Co10L15 Pentagonal Prism.
Riddell IA, Smulders MM, Clegg JK, Hristova YR, Breiner B, Thoburn JD, Nitschke JR
Nature Chemistry 2012, 4, 751-756 DOI: 10.1038/nchem.1407


Expanding The Genetic Code Of Drosophila Melanogaster.
Bianco A, Townsley FM, Greiss S, Lang K, Chin JW
Nature Chemical Biology 2012, 8, 748-750 DOI: 10.1038/nchembio.1043


An Explicitly Correlated Approach To Basis Set Incompleteness In Full Configuration Interaction Quantum Monte Carlo
Booth GH, Cleland D, Alavi A, Tew DP
2012, 137, 164112- DOI: 10.1063/1.4762445


Semantic Physical Science.
Murray-Rust P, Rzepa HS
Journal of Cheminformatics 2012, 4, 14- DOI: 10.1186/1758-2946-4-14


Identifying Novel Adenosine Receptor Ligands By Simultaneous Proteochemometric Modeling Of Rat And Human Bioactivity Data.
van Westen GJ, van den Hoven OO, van der Pijl R, Mulder-Krieger T, de Vries H, Wegner JK, Ijzerman AP, van Vlijmen HW, Bender A
Journal of Medicinal Chemistry 2012, 55, 7010-7020 DOI: 10.1021/jm3003069


A Prototype Continuous-Flow Liquid-Liquid Extraction System Using Open-Source Technology.
O'Brien M, Koos P, Browne DL, Ley SV
Organic and Biomolecular Chemistry 2012, 10, 7031-7036 DOI: 10.1039/C2OB25912E


Fibrillogenic Propensity Of The Groel Apical Domain
Chen J, Yagi H, Sormanni P, Vendruscolo M, Makabe K, Nakamura T, Goto Y, Kuwajima K
Protein Science 2012, 21, 102-102


Synthesis And Biological Evaluation Of New N-Acyl-Homoserine-Lactone Analogues, Based On Triazole And Tetrazole Scaffolds, Acting As Luxr-Dependent Quorum Sensing Modulators.
Sabbah M, Fontaine F, Grand L, Boukraa M, Efrit ML, Doutheau A, Soulère L, Queneau Y
Bioorganic and Medicinal Chemistry 2012, 20, 4727-4736 DOI: 10.1016/j.bmc.2012.06.007


Reprogramming The Genetic Code
Chin J
Protein Science 2012, 21, 55-55


Cpsf6 Defines A Conserved Capsid Interface That Modulates Hiv-1 Replication.
Price AJ, Fletcher AJ, Schaller T, Elliott T, Lee K, KewalRamani VN, Chin JW, Towers GJ, James LC
PLoS Pathogens 2012, 8, e1002896- DOI: 10.1371/journal.ppat.1002896


A Different Life?
Chin JW, You L
Current Opinion in Chemical Biology 2012, 16, 243-244 DOI: 10.1016/j.cbpa.2012.07.009


Investigating The Effects Of A Chemical Probe On The Native Structure And Misfolding Of Human Lysozyme
Ahn M, De Genst E, Schierle GK, Erdelyi M, Kaminski C, Dobson C, Kumita J
Protein Science 2012, 21, 104-104


Enantiomerically Pure (1S,5R) And Racemic 3-(1-Benzothiophen-2-Yl)-8-Azoniabicyclo[3.2.1]Oct-2-Ene Acetate.
Frøstrup B, Peters D, Bond AD
Acta Crystallographica Section C: Crystal Structure Communications 2012, 68, o298-o301 DOI: 10.1107/S0108270112030569


Crystallization And Polymorphism Of Felodipine
Surov AO, Solanko KA, Bond AD, Perlovich GL, Bauer-Brandl A
Crystal Growth and Design 2012, 12, 4022-4030 DOI: 10.1021/cg300501u


Electronic Shell Structure In Ga12 Icosahedra And The Relation To The Bulk Forms Of Gallium.
Schebarchov D, Gaston N
Physical Chemistry Chemical Physics 2012, 14, 9912-9922 DOI: 10.1039/c2cp41078h


A Supramolecular Route Towards Core-Shell Polymeric Microspheres In Water Via Cucurbit[8]Uril Complexation.
Lan Y, Loh XJ, Geng J, Walsh Z, Scherman OA
Chemical Communications 2012, 48, 8757-8759 DOI: 10.1039/C2CC34016J


Kinetic And Computational Evidence For An Intermediate In The Hydrolysis Of Sulfonate Esters.
Babtie AC, Lima MF, Kirby AJ, Hollfelder F
Organic and Biomolecular Chemistry 2012, 10, 8095-8101 DOI: 10.1039/C2OB25699A


An Intramolecular G-Quadruplex Structure Is Required For Binding Of Telomeric Repeat-Containing Rna To The Telomeric Protein Trf2.
Biffi G, Tannahill D, Balasubramanian S
Journal of the American Chemical Society 2012, 134, 11974-11976 DOI: 10.1021/ja305734x


Scanning X-Ray Fluorescence Imaging Study Of Lithium Insertion Into Copper Based Oxysulfides For Li-Ion Batteries
Robert R, Zeng D, Lanzirotti A, Adamson P, Clarke SJ, Grey CP
Chemistry of Materials 2012, 24, 2684-2691 DOI: 10.1021/cm3005375


Direct Detection Of Discharge Products In Lithium-Oxygen Batteries By Solid-State Nmr Spectroscopy.
Leskes M, Drewett NE, Hardwick LJ, Bruce PG, Goward GR, Grey CP
Angewandte Chemie International Edition 2012, , - DOI: 10.1002/anie.201205558


Beyond Click Chemistry: Spontaneous C-Triazolyl Transfer From Copper To Rhenium And Transformation Into Mesoionic C-Triazolylidene Carbene.
Álvarez CM, García-Escudero LA, García-Rodríguez R, Miguel D
Chemical Communications 2012, 48, 7209-7211 DOI: 10.1039/c2cc32725b


A "Catch-React-Release" Method For The Flow Synthesis Of 2-Aminopyrimidines And Preparation Of The Imatinib Base.
Ingham RJ, Riva E, Nikbin N, Baxendale IR, Ley SV
Organic Letters 2012, 14, 3920-3923 DOI: 10.1021/ol301673q


Strongly Fluorescent, Switchable Perylene Bis(Diimide) Host-Guest Complexes With Cucurbit[8]Uril In Water.
Biedermann F, Elmalem E, Ghosh I, Nau WM, Scherman OA
Angewandte Chemie International Edition 2012, , - DOI: 10.1002/anie.201205393


Structure And Stability Of Charged Clusters.
Miller MA, Bonhommeau DA, Heard CJ, Shin Y, Spezia R, Gaigeot MP
Journal of Physics: Condensed Matter 2012, 24, 284130- DOI: 10.1088/0953-8984/24/28/284130


Synthesis Of Substituted Isoquinolines Utilizing Palladium-Catalyzed  -Arylation Of Ketones
Donohoe TJ, Pilgrim BS, Jones GR, Bassuto JA
Proceedings of the National Academy of Sciences of USA 2012, 109, 11605-11608 DOI: 10.1073/pnas.1206532109


Molecular Mechanisms Used By Chaperones To Reduce The Toxicity Of Aberrant Protein Oligomers.
Mannini B, Cascella R, Zampagni M, van Waarde-Verhagen M, Meehan S, Roodveldt C, Campioni S, Boninsegna M, Penco A, Relini A, Kampinga HH, Dobson CM, Wilson MR, Cecchi C, Chiti F
Proceedings of the National Academy of Sciences of USA 2012, 109, 12479-12484 DOI: 10.1073/pnas.1117799109


Cyclodextrins Selectively Modified On Both Rims Using An O-3-Debenzylative Post-Functionalisation, A Consequence Of The Sorrento Meeting.
Guitet M, de Beaumais SA, Blériot Y, Vauzeilles B, Zhang Y, Ménand M, Sollogoub M
Carbohydrate Research 2012, 356, 278-281 DOI: 10.1016/j.carres.2011.12.002


Molecular Structure Calculations: A Unified Quantum Mechanical Description Of Electrons And Nuclei Using Explicitly Correlated Gaussian Functions And The Global Vector Representation.
Mátyus E, Reiher M
Journal of Chemical Physics 2012, 137, 024104- DOI: 10.1063/1.4731696


Photocontrol Of Tyrosine Phosphorylation In Mammalian Cells Via Genetic Encoding Of Photocaged Tyrosine.
Arbely E, Torres-Kolbus J, Deiters A, Chin JW
Journal of the American Chemical Society 2012, 134, 11912-11915 DOI: 10.1021/ja3046958


Cocrystal Dissociation And Molecular Demixing In The Solid State.
Eddleston MD, Lloyd GO, Jones W
Chemical Communications 2012, 48, 8075-8077 DOI: 10.1039/C2CC33412G


Direct Detection Of Discharge Products In Lithium-Oxygen Batteries By Solid-State Nmr Spectroscopy.
Leskes M, Drewett NE, Hardwick LJ, Bruce PG, Goward GR, Grey CP
Angewandte Chemie International Edition 2012, 51, 8560-8563 DOI: 10.1002/anie.201202183


Organometallic Route To Surface-Modified Zno Nanoparticles Suitable For In Situ Nanocomposite Synthesis: Bound Carboxylate Stoichiometry Controls Particle Size Or Surface Coverage
Orchard KL, Shaffer MSP, Williams CK
Chemistry of Materials 2012, 24, 2443-2448 DOI: 10.1021/cm300058d


Identification Of Cation Clustering In Mg-Al Layered Double Hydroxides Using Multinuclear Solid State Nuclear Magnetic Resonance Spectroscopy
Sideris PJ, Blanc F, Gan Z, Grey CP
Chemistry of Materials 2012, 24, 2449-2461 DOI: 10.1021/cm300386d


Structure And Backbone Dynamics Of A Microcrystalline Metalloprotein By Solid-State Nmr
Knight MJ, Pell AJ, Bertini I, Felli IC, Gonnelli L, Pierattelli R, Herrmann T, Emsley L, Pintacuda G
Proceedings of the National Academy of Sciences of USA 2012, 109, 11095-11100 DOI: 10.1073/pnas.1204515109


Adsorption Of 1- And 2-Butylimidazoles At The Copper/Air And Steel/Air Interfaces Studied By Sum Frequency Generation Vibrational Spectroscopy.
Casford MT, Davies PB
Langmuir: the ACS journal of surfaces and colloids 2012, 28, 10741-10748 DOI: 10.1021/la301350g


Applications Of Small Molecule Activators And Inhibitors Of Quorum Sensing In Gram-Negative Bacteria.
Galloway WR, Hodgkinson JT, Bowden S, Welch M, Spring DR
2012, 20, 449-458 DOI: 10.1016/j.tim.2012.06.003


Metal Oxide Nanoparticle Mediated Enhanced Raman Scattering And Its Use In Direct Monitoring Of Interfacial Chemical Reactions.
Li L, Hutter T, Finnemore AS, Huang FM, Baumberg JJ, Elliott SR, Steiner U, Mahajan S
Nano Letters: a journal dedicated to nanoscience and nanotechnology 2012, 12, 4242-4246 DOI: 10.1021/nl302029p


Main Group Pyridyl-Based Ligands; Strategies To Mixed Metal Complexes.
Simmonds HR, Wright DS
Chemical Communications 2012, 48, 8617-8624 DOI: 10.1039/C2CC33015F


A Hybrid Scanning Mode For Fast Scanning Ion Conductance Microscopy (Sicm) Imaging.
Zhukov A, Richards O, Ostanin V, Korchev Y, Klenerman D
2012, 121, 1-7 DOI: 10.1016/j.ultramic.2012.06.015


Ratcheted Molecular-Dynamics Simulations Identify Efficiently The Transition State Of Protein Folding
Tiana G, Camilloni C
2012, , - DOI: 10.1063/1.4769085


Ultrahigh-Water-Content Supramolecular Hydrogels Exhibiting Multistimuli Responsiveness.
Appel EA, Loh XJ, Jones ST, Biedermann F, Dreiss CA, Scherman OA
Journal of the American Chemical Society 2012, 134, 11767-11773 DOI: 10.1021/ja3044568


Direct Visualization Of Symmetry Breaking During Janus Nanoparticle Formation.
Loget G, Lee TC, Taylor RW, Mahajan S, Nicoletti O, Jones ST, Coulston RJ, Lapeyre V, Garrigue P, Midgley PA, Scherman OA, Baumberg JJ, Kuhn A
Small 2012, 8, 2698-2703 DOI: 10.1002/smll.201200546


Fast Detection Of Single-Charge Tunneling To A Graphene Quantum Dot In A Multi-Level Regime
Mueller T, Guettinger J, Bischoff D, Hellmueller S, Ensslin K, Ihn T
Applied Physics Letters 2012, 101, - DOI: 10.1063/1.4733613


Generation Of Carbon Monoxide Releasing Molecules (Co-Rms) As Drug Candidates For The Treatment Of Acute Liver Injury: Targeting Of Co-Rms To The Liver
Marques AR, Kromer L, Gallo DJ, Penacho N, Rodrigues SS, Seixas JD, Bernardes GJL, Reis PM, Otterbein SL, Ruggieri RA, Gonçalves ASG, Gonçalves AML, Matos MND, Bento I, Otterbein LE, Blättler WA, Romão CC
Organometallics 2012, 31, 5810-5822 DOI: 10.1021/om300360c


Extending The Boundaries Of The Usage Of Nmr Chemical Shifts In Deciphering Biomolecular Structure And Dynamics
Sahakyan AB
2012, , -


A Preformed Binding Interface In The Unbound Ensemble Of An Intrinsically Disordered Protein: Evidence From Molecular Simulations.
Knott M, Best RB
PLoS Computational Biology 2012, 8, e1002605- DOI: 10.1371/journal.pcbi.1002605


Corrections To Scaling For Watersheds, Optimal Path Cracks, And Bridge Lines.
Fehr E, Schrenk KJ, Araújo NA, Kadau D, Grassberger P, Andrade JS, Herrmann HJ
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 2012, 86, 011117-


Quantitative Single-Molecule Microscopy Reveals That Cenp-A(Cnp1) Deposition Occurs During G2 In Fission Yeast.
Lando D, Endesfelder U, Berger H, Subramanian L, Dunne PD, McColl J, Klenerman D, Carr AM, Sauer M, Allshire RC, Heilemann M, Laue ED
Open Biology 2012, 2, 120078- DOI: 10.1098/rsob.120078


2-[(2-Acet-Oxy-Benzo-Yl)-Oxy]Benzoic Acid.
Solanko KA, Bond AD
Acta Crystallographica Section E: Structure Reports Online 2012, 68, o2108- DOI: 10.1107/S1600536812026475


Seemingly Anomalous Angular Distributions In H + D₂ Reactive Scattering.
Jankunas J, Zare RN, Bouakline F, Althorpe SC, Herráez-Aguilar D, Aoiz FJ
Science 2012, 336, 1687-1690 DOI: 10.1126/science.1221329


Applications Of Nmr Crystallography To Problems In Biomineralization: Refinement Of The Crystal Structure And 31P Solid-State Nmr Spectral Assignment Of Octacalcium Phosphate.
Davies E, Duer MJ, Ashbrook SE, Griffin JM
Journal of the American Chemical Society 2012, 134, 12508-12515 DOI: 10.1021/ja3017544


Investigation Of The Full Configuration Interaction Quantum Monte Carlo Method Using Homogeneous Electron Gas Models.
Shepherd JJ, Booth GH, Alavi A
Journal of Chemical Physics 2012, 136, 244101- DOI: 10.1063/1.4720076


Decoding The Energy Landscape: Extracting Structure, Dynamics And Thermodynamics.
Wales DJ
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2012, 370, 2877-2899 DOI: 10.1098/rsta.2011.0208


Ammonium Transporters Achieve Charge Transfer By Fragmenting Their Substrate.
Wang S, Orabi EA, Baday S, Bernèche S, Lamoureux G
Journal of the American Chemical Society 2012, 134, 10419-10427 DOI: 10.1021/ja300129x


On The Bromination Of The Dihydroazulene/Vinylheptafulvene Photo-/Thermoswitch.
Mazzanti V, Cacciarini M, Broman SL, Parker CR, Schau-Magnussen M, Bond AD, Nielsen MB
Beilstein Journal of Organic Chemistry 2012, 8, 958-966 DOI: 10.3762/bjoc.8.108


Hydrodynamic Trapping Of Molecules In Lipid Bilayers.
Jönsson P, McColl J, Clarke RW, Ostanin VP, Jönsson B, Klenerman D
Proceedings of the National Academy of Sciences of USA 2012, 109, 10328-10333 DOI: 10.1073/pnas.1202858109


Fragment-Based Approaches In Drug Discovery And Chemical Biology.
Scott DE, Coyne AG, Hudson SA, Abell C
Biochemistry 2012, 51, 4990-5003 DOI: 10.1021/bi3005126


Elemental Composition Of Hulis In The Pearl River Delta Region, China: Results Inferred From Positive And Negative Electrospray High Resolution Mass Spectrometric Data.
Lin P, Rincon AG, Kalberer M, Yu JZ
Environmental Science and Technology (Washington) 2012, 46, 7454-7462 DOI: 10.1021/es300285d


Quantitative Prediction Of The Phase Diagram Of Dna-Functionalized Nanosized Colloids
Mladek BM, Fornleitner J, Martinez-Veracoechea FJ, Dawid A, Frenkel D
Physical Review Letters 2012, 108, - DOI: 10.1103/PhysRevLett.108.268301


Determination Of Structural Fluctuations Of Proteins From Structure-Based Calculations Of Residual Dipolar Couplings.
Montalvao RW, De Simone A, Vendruscolo M
Journal of Biomolecular NMR 2012, 53, 281-292 DOI: 10.1007/s10858-012-9644-3


Strongly Fluorescent, Switchable Perylene Bis(Diimide) Host-Guest Complexes With Cucurbit[8]Uril In Water.
Biedermann F, Elmalem E, Ghosh I, Nau WM, Scherman OA
Angewandte Chemie International Edition 2012, 51, 7739-7743 DOI: 10.1002/anie.201202385


Three-Dimensional Structures Of Membrane Proteins From Genomic Sequencing
Hopf TA, Colwell LJ, Sheridan R, Rost B, Sander C, Marks DS
Cell 2012, 149, 1607-1621 DOI: 10.1016/j.cell.2012.04.012


High-Throughput Interrogation Of Ligand Binding Mode Using A Fluorescence-Based Assay.
Śledź P, Lang S, Stubbs CJ, Abell C
Angewandte Chemie International Edition 2012, 51, 7680-7683 DOI: 10.1002/anie.201202660


Complexes With 3-(Pyridin-2-Yl)Imidazo[1,5-A]Pyridine Ligands By Spontaneous Dimerization Of Pyridine-2-Carboxaldehyde Within The Coordination Sphere Of Manganese(Ii) In A One-Pot Reaction.
Álvarez CM, Álvarez-Miguel L, García-Rodríguez R, Miguel D
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 7041-7046 DOI: 10.1039/c2dt30453h


Adsorption And Hydrolysis Of Alcohols And Carbonyls On Ice At Temperatures Of The Upper Troposphere.
Symington A, Leow LM, Griffiths PT, Cox RA
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 2012, 116, 5990-6002 DOI: 10.1021/jp210935b


Rate Constants And Branching Ratios For The Reaction Of Ch Radicals With Nh3: A Combined Experimental And Theoretical Study
Blitz MA, Talbi D, Seakins PW, Smith IWM
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 2012, 116, 5877-5885 DOI: 10.1021/jp209383t


A Theoretical And Simulation Study Of The Self-Assembly Of A Binary Blend Of Diblock Copolymers.
Padmanabhan P, Martinez-Veracoechea FJ, Araque JC, Escobedo FA
Journal of Chemical Physics 2012, 136, 234905- DOI: 10.1063/1.4729159


A Parameter-Free, Solid-Angle Based, Nearest-Neighbor Algorithm.
van Meel JA, Filion L, Valeriani C, Frenkel D
Journal of Chemical Physics 2012, 136, 234107- DOI: 10.1063/1.4729313


Multi-Objective Evolutionary Design Of Adenosine Receptor Ligands.
van der Horst E, Marqués-Gallego P, Mulder-Krieger T, van Veldhoven J, Kruisselbrink J, Aleman A, Emmerich MT, Brussee J, Bender A, Ijzerman AP
Journal of Chemical Information and Modeling 2012, 52, 1713-1721 DOI: 10.1021/ci2005115


Copper-Catalyzed Alkene Arylation With Diaryliodonium Salts.
Phipps RJ, McMurray L, Ritter S, Duong HA, Gaunt MJ
Journal of the American Chemical Society 2012, 134, 10773-10776 DOI: 10.1021/ja3039807


On Being Green: Can Flow Chemistry Help?
Ley SV
Chemical Record 2012, 12, 378-390 DOI: 10.1002/tcr.201100041


Separating The Effects Of Internal Friction And Transition State Energy To Explain The Slow, Frustrated Folding Of Spectrin Domains.
Wensley BG, Kwa LG, Shammas SL, Rogers JM, Browning S, Yang Z, Clarke J
Proceedings of the National Academy of Sciences of USA 2012, 109, 17795-17799 DOI: 10.1073/pnas.1201793109


Design And Function Of Pre-Organised Outer-Sphere Amidopyridyl Extractants For Zinc(Ii) And Cobalt(Ii) Chlorometallates: The Role Of CH Hydrogen Bonds
Ellis RJ, Chartres J, Henderson DK, Cabot R, Richardson PR, White FJ, Schröder M, Turkington JR, Tasker PA, Sole KC
Chemistry: A European Journal 2012, 18, 7715-7728 DOI: 10.1002/chem.201103616


Structural Modulation In The High Capacity Battery Cathode Material Lifebo3.
Janssen Y, Middlemiss DS, Bo SH, Grey CP, Khalifah PG
Journal of the American Chemical Society 2012, 134, 12516-12527 DOI: 10.1021/ja301881c


Combination Of Dq And Zq Coherences For Sensitive Through-Bond Nmr Correlation Experiments In Biosolids Under Ultra-Fast Mas
Webber AL, Pell AJ, Barbet-Massin E, Knight MJ, Bertini I, Felli IC, Pierattelli R, Emsley L, Lesage A, Pintacuda G
ChemPhysChem: a European journal of chemical physics and physical chemistry 2012, 13, 2405-2411 DOI: 10.1002/cphc.201200099


A Tetrathiafulvalene-Functionalized Radiaannulene With Multiple Redox States.
Lincke K, Floor Frellsen A, Parker CR, Bond AD, Hammerich O, Nielsen MB
Angewandte Chemie International Edition 2012, 51, 6099-6102 DOI: 10.1002/anie.201202324


The Importance Of Attractive Three-Point Interaction In Enantioselective Surface Chemistry: Stereospecific Adsorption Of Serine On The Intrinsically Chiral Cu{531} Surface
Eralp T, Ievins A, Shavorskiy A, Jenkins SJ, Held G
Journal of the American Chemical Society 2012, 134, 9615-9621 DOI: 10.1021/ja210499m


Genetic Encoding Of Bicyclononynes And Trans-Cyclooctenes For Site-Specific Protein Labeling In Vitro And In Live Mammalian Cells Via Rapid Fluorogenic Diels-Alder Reactions.
Lang K, Davis L, Wallace S, Mahesh M, Cox DJ, Blackman ML, Fox JM, Chin JW
Journal of the American Chemical Society 2012, 134, 10317-10320 DOI: 10.1021/ja302832g


Probing Cation And Vacancy Ordering In The Dry And Hydrated Yttrium-Substituted Basno3 Perovskite By Nmr Spectroscopy And First Principles Calculations: Implications For Proton Mobility.
Buannic L, Blanc F, Middlemiss DS, Grey CP
Journal of the American Chemical Society 2012, 134, 14483-14498 DOI: 10.1021/ja304712v


Rapid Distinction Of Intracellular And Extracellular Proteins Using Nmr Diffusion Measurements.
Waudby CA, Mantle MD, Cabrita LD, Gladden LF, Dobson CM, Christodoulou J
Journal of the American Chemical Society 2012, 134, 11312-11315 DOI: 10.1021/ja304912c


Pressure-Induced Enhancement Of Magnetic-Ordering Temperature In An Organic Radical To 70 K: A Magnetostructural Correlation.
Thomson RI, Pask CM, Lloyd GO, Mito M, Rawson JM
Chemistry: A European Journal 2012, 18, 8629-8633 DOI: 10.1002/chem.201200760


Guanidinium Binding Modulates Guest Exchange Within An [M4L6] Capsule.
Zarra S, Smulders MM, Lefebvre Q, Clegg JK, Nitschke JR
Angewandte Chemie International Edition 2012, 51, 6882-6885 DOI: 10.1002/anie.201202665


Palladium-Catalysed Cross-Coupling Of Vinyldisiloxanes With Benzylic And Allylic Halides And Sulfonates.
Frye EC, O'Connor CJ, Twigg DG, Elbert B, Laraia L, Hulcoop DG, Venkitaraman AR, Spring DR
Chemistry: A European Journal 2012, 18, 8774-8779 DOI: 10.1002/chem.201200431


Trigger Factor Slows Co-Translational Folding Through Kinetic Trapping While Sterically Protecting The Nascent Chain From Aberrant Cytosolic Interactions.
O'Brien EP, Christodoulou J, Vendruscolo M, Dobson CM
Journal of the American Chemical Society 2012, 134, 10920-10932 DOI: 10.1021/ja302305u


Selenium-Enhanced Electron Microscopic Imaging Of Different Aggregate Forms Of A Segment Of The Amyloid β Peptide In Cells.
McGuire EK, Motskin M, Bolognesi B, Bergin SD, Knowles TP, Skepper J, Luheshi LM, McComb DW, Dobson CM, Porter AE
ACS Nano 2012, 6, 4740-4747 DOI: 10.1021/nn204859e


Integrative Self-Sorting Synthesis Of A Fe8Pt6L24 Cubic Cage.
Smulders MM, Jiménez A, Nitschke JR
Angewandte Chemie International Edition 2012, 51, 6681-6685 DOI: 10.1002/anie.201202050


Rotamers Or Diastereomers? An Overlooked Nmr Solution.
Hu DX, Grice P, Ley SV
Journal of Organic Chemistry 2012, 77, 5198-5202 DOI: 10.1021/jo300734r


How Temperature Influences The Stoichiometry Of Ceti 2O 6
Huynh LT, Eger SB, Walker JDS, Hayes JR, Gaultois MW, Grosvenor AP
Solid State Sciences 2012, 14, 761-767 DOI: 10.1016/j.solidstatesciences.2012.03.030


The Interface Of Protein Structure, Protein Biophysics, And Molecular Evolution
Liberles DA, Teichmann SA, Bahar I, Bastolla U, Bloom J, Bornberg-Bauer E, Colwell LJ, de Koning APJ, Dokholyan NV, Echave J, Elofsson A, Gerloff DL, Goldstein RA, Grahnen JA, Holder MT, Lakner C, Lartillot N, Lovell SC, Naylor G, Perica T, Pollock DD, Pupko T, Regan L, Roger A, Rubinstein N, Shakhnovich E, Sjoelander K, Sunyaev S, Teufel AI, Thorne JL, Thornton JW, Weinreich DM, Whelan S
Protein Science 2012, 21, 769-785 DOI: 10.1002/pro.2071


The Emergence Of Protein Complexes: Quaternary Structure, Dynamics And Allostery. Colworth Medal Lecture.
Perica T, Marsh JA, Sousa FL, Natan E, Colwell LJ, Ahnert SE, Teichmann SA
Biochemical Society Transactions 2012, 40, 475-491 DOI: 10.1042/BST20120056


Chemical Water Monitoring Under The Water Framework Directive With Certified Reference Materials
Ricci M, Kourtchev I, Emons H
Trends in Analytical Chemistry 2012, 36, 47-57 DOI: 10.1016/j.trac.2012.03.006


Microwave-Assisted Preparation Of The Quorum-Sensing Molecule 2-Heptyl-3-Hydroxy-4(1H)-Quinolone And Structurally Related Analogs.
Hodgkinson JT, Galloway WR, Welch M, Spring DR
Nature Protocols 2012, 7, 1184-1192 DOI: 10.1038/nprot.2012.054


Fragment-Based Discovery Of 7-Azabenzimidazoles As Potent, Highly Selective, And Orally Active Cdk4/6 Inhibitors
Cho YS, Angove H, Brain C, Chen CH-T, Cheng H, Cheng R, Chopra R, Chung K, Congreve M, Dagostin C, Davis DJ, Felten R, Giraldes J, Hiscock SD, Kim S, Kovats S, Lagu B, Lewry K, Loo A, Lu Y, Luzzio M, Maniara W, McMenamin R, Mortenson PN, Benning R, O'Reilly M, Rees DC, Shen J, Smith T, Wang Y, Williams G, Woolford AJ-A, Wrona W, Xu M, Yang F, Howard S
ACS Medicinal Chemistry Letters 2012, 3, 445-449 DOI: 10.1021/ml200241a


Mycobacterium Tuberculosis Cytochrome P450 Enzymes: A Cohort Of Novel Tb Drug Targets.
Hudson SA, McLean KJ, Munro AW, Abell C
Biochemical Society Transactions 2012, 40, 573-579 DOI: 10.1042/BST20120062


Pottery Firing Temperatures: A New Method For Determining The Firing Temperature Of Ceramics And Burnt Clay
Rasmussen KL, De La Fuente GA, Bond AD, Mathiesen KK, Vera SD
Journal of Archaeological Science 2012, 39, 1705-1716 DOI: 10.1016/j.jas.2012.01.008


Polymorphs Of Pridopidine Hydrochloride
Zimmermann A, Frostrup B, Bond AD
Crystal Growth and Design 2012, 12, 2961-2968 DOI: 10.1021/cg300185n


Lipids In Biocalcification: Contrasts And Similarities Between Intimal And Medial Vascular Calcification And Bone By Nmr.
Reid DG, Shanahan CM, Duer MJ, Arroyo LG, Schoppet M, Brooks RA, Murray RC
Journal of Lipid Research 2012, 53, 1569-1575 DOI: 10.1194/jlr.M026088


A General Theory Of Dna-Mediated And Other Valence-Limited Interactions
Varilly P, Angioletti-Uberti S, Mognetti BM, Frenkel D
2012, , - DOI: 10.1063/1.4748100


Changing Computational Research. The Challenges Ahead.
Neylon C, Aerts J, Brown CT, Coles SJ, Hatton L, Lemire D, Millman KJ, Murray-Rust P, Perez F, Saunders N, Shah N, Smith A, Varoquaux G, Willighagen E
Source Code for Biology and Medicine 2012, 7, 2- DOI: 10.1186/1751-0473-7-2


Forming Nanoparticles Of Water-Soluble Ionic Molecules And Embedding Them Into Polymer And Glass Substrates.
Kiel S, Grinberg O, Perkas N, Charmet J, Kepner H, Gedanken A
Beilstein Journal of Nanotechnology 2012, 3, 267-276 DOI: 10.3762/bjnano.3.30


Derivative Discontinuity, Bandgap And Lowest Unoccupied Molecular Orbital In Density Functional Theory
Yang W, Cohen AJ, Mori-Sanchez P
Journal of Chemical Physics 2012, 136, - DOI: 10.1063/1.3702391


Extracellular-Matrix Tethering Regulates Stem-Cell Fate.
Trappmann B, Gautrot JE, Connelly JT, Strange DG, Li Y, Oyen ML, Cohen Stuart MA, Boehm H, Li B, Vogel V, Spatz JP, Watt FM, Huck WT
Nature Materials 2012, 11, 642-649 DOI: 10.1038/nmat3339


Direct Observation Of The Interconversion Of Normal And Toxic Forms Of α-Synuclein.
Cremades N, Cohen SI, Deas E, Abramov AY, Chen AY, Orte A, Sandal M, Clarke RW, Dunne P, Aprile FA, Bertoncini CW, Wood NW, Knowles TP, Dobson CM, Klenerman D
Cell 2012, 149, 1048-1059 DOI: 10.1016/j.cell.2012.03.037


Investigation Of The Local Structure Of Mixtures Of An Ionic Liquid With Polar Molecular Species Through Molecular Dynamics: Cluster Formation And Angular Distributions.
Carrete J, Méndez-Morales T, Cabeza Ó, Lynden-Bell RM, Gallego LJ, Varela LM
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2012, 116, 5941-5950 DOI: 10.1021/jp301309s


Crystal Structure Of A Template-Assembled Synthetic G-Quadruplex.
Nikan M, Patrick BO, Sherman JC
ChemBioChem: a European journal of chemical biology 2012, 13, 1413-1415 DOI: 10.1002/cbic.201200262


Topographical And Electrochemical Nanoscale Imaging Of Living Cells Using Voltage-Switching Mode Scanning Electrochemical Microscopy.
Takahashi Y, Shevchuk AI, Novak P, Babakinejad B, Macpherson J, Unwin PR, Shiku H, Gorelik J, Klenerman D, Korchev YE, Matsue T
Proceedings of the National Academy of Sciences of USA 2012, 109, 11540-11545 DOI: 10.1073/pnas.1203570109


Releasing Dye Encapsulated In Proteinaceous Microspheres On Conductive Fabrics By Electric Current.
Shimanovich U, Perelshtein I, Cavaco-Paulo A, Gedanken A
ACS Applied Materials and Interfaces 2012, 4, 2926-2930 DOI: 10.1021/am3002132


Controlling The Folding And Substrate-Binding Of Proteins Using Polymer Brushes
Rubenstein BM, Coluzza I, Miller MA
Physical Review Letters 2012, 108, - DOI: 10.1103/PhysRevLett.108.208104


An Alternative Mechanism Of Clathrin-Coated Pit Closure Revealed By Ion Conductance Microscopy.
Shevchuk AI, Novak P, Taylor M, Diakonov IA, Ziyadeh-Isleem A, Bitoun M, Guicheney P, Lab MJ, Gorelik J, Merrifield CJ, Klenerman D, Korchev YE
The Journal of Cell Biology 2012, 197, 499-508 DOI: 10.1083/jcb.201109130


From A To B: A Ride In The Free Energy Surfaces Of Protein G Domains Suggests How New Folds Arise.
Sutto L, Camilloni C
Journal of Chemical Physics 2012, 136, 185101- DOI: 10.1063/1.4712029


Photoelectrochemical Water Oxidation With Photosystem Ii Integrated In A Mesoporous Indium-Tin Oxide Electrode.
Kato M, Cardona T, Rutherford AW, Reisner E
Journal of the American Chemical Society 2012, 134, 8332-8335 DOI: 10.1021/ja301488d


Temperature-Dependent, Effective Structures Of The 14Nh3 And 14Nd3 Molecules.
Szabó I, Fábri C, Czakó G, Mátyus E, Császár AG
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 2012, 116, 4356-4362 DOI: 10.1021/jp211802y


Solid-State Mas Nmr Studies Of BrøNsted Acid Sites In Zeolite H-Mordenite.
Huo H, Peng L, Gan Z, Grey CP
Journal of the American Chemical Society 2012, 134, 9708-9720 DOI: 10.1021/ja301963e


Enhancing The Melting Properties Of Small Molecule-Dna Hybrids Through Designed Hydrophobic Interactions: An Experimental-Computational Study.
Eryazici I, Yildirim I, Schatz GC, Nguyen ST
Journal of the American Chemical Society 2012, 134, 7450-7458 DOI: 10.1021/ja300322a


New Light On Phosphate Transfer From Triesters.
Kirby AJ, Mora JR, Nome F
Biochimica et Biophysica Acta: international journal of biochemistry and biophysics 2013, 1834, 454-463 DOI: 10.1016/j.bbapap.2012.04.010


Continuous Preparation Of Arylmagnesium Reagents In Flow With Inline Ir Monitoring
Brodmann T, Koos P, Metzger A, Knochel P, Ley SV
Organic Process Research and Development 2012, 16, 1102-1113 DOI: 10.1021/op200275d


A Flow-Based Synthesis Of 2-Aminoadamantane-2-Carboxylic Acid
Battilocchio C, Baxendale IR, Biava M, Kitching MO, Ley SV
Organic Process Research and Development 2012, 16, 798-810 DOI: 10.1021/op300084z


A Core Subunit Of Polycomb Repressive Complex 1 Is Broadly Conserved In Function But Not Primary Sequence.
Beh LY, Colwell LJ, Francis NJ
Proceedings of the National Academy of Sciences of USA 2012, 109, E1063-E1071 DOI: 10.1073/pnas.1118678109


Re-Entrant Melting As A Design Principle For Dna-Coated Colloids.
Angioletti-Uberti S, Mognetti BM, Frenkel D
Nature Materials 2012, 11, 518-522 DOI: 10.1038/nmat3314


Tunneling Conductivity In Composites Of Attractive Colloids
Nigro B, Grimaldi C, Miller MA, Ryser P, Schilling T
Journal of Chemical Physics 2012, 136, - DOI: 10.1063/1.4705307


Molecular Biology. Reprogramming The Genetic Code.
Chin JW
Science 2012, 336, 428-429 DOI: 10.1126/science.1221761


Evolution Of The Potential Energy Landscape With Static Pulling Force For Two Model Proteins.
Wales DJ, Head-Gordon T
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2012, 116, 8394-8411 DOI: 10.1021/jp211806z


Mimicking Normal Tissue Architecture And Perturbation In Cancer With Engineered Micro-Epidermis
Gautrot JE, Wang C, Liu X, Goldie SJ, Trappmann B, Huck WTS, Watt FM
Biomaterials 2012, , --- DOI: 10.1016/j.biomaterials.2012.04.009


Quantitative Sequencing Of 5-Methylcytosine And 5-Hydroxymethylcytosine At Single-Base Resolution.
Booth MJ, Branco MR, Ficz G, Oxley D, Krueger F, Reik W, Balasubramanian S
Science 2012, 336, 934-937 DOI: 10.1126/science.1220671


The Effect Of Humidity On The Ozonolysis Of Unsaturated Compounds In Aerosol Particles.
Lee JW, Carrascón V, Gallimore PJ, Fuller SJ, Björkegren A, Spring DR, Pope FD, Kalberer M
Physical Chemistry Chemical Physics 2012, 14, 8023-8031 DOI: 10.1039/C2CP24094G


Organic Nanocrystals Of The Resorcinarene Hexamer Via Sonochemistry: Evidence Of Reversed Crystal Growth Involving Hollow Morphologies.
Sander JR, Bučar DK, Baltrusaitis J, MacGillivray LR
Journal of the American Chemical Society 2012, 134, 6900-6903 DOI: 10.1021/ja211141p


Flow Synthesis Using Gaseous Ammonia In A Teflon Af-2400 Tube-In-Tube Reactor: Paal-Knorr Pyrrole Formation And Gas Concentration Measurement By Inline Flow Titration.
Cranwell PB, O'Brien M, Browne DL, Koos P, Polyzos A, Peña-López M, Ley SV
Organic and Biomolecular Chemistry 2012, 10, 5774-5779 DOI: 10.1039/C2OB25407G


Microcalorimetry Of Oxygen Adsorption On Fcc Co{110}.
Liao K, Fiorin V, Jenkins SJ, King DA
Physical Chemistry Chemical Physics 2012, 14, 7528-7532 DOI: 10.1039/C2CP40549K


Phase Behaviour Of Colloidal Assemblies On 2D Corrugated Substrates
Shawish SE, Trizac E, Dobnikar J
2012, 24, 284118- DOI: 10.1088/0953-8984/24/28/284118


Testing The Nearest Neighbor Model For Canonical Rna Base Pairs: Revision Of Gu Parameters.
Chen JL, Dishler AL, Kennedy SD, Yildirim I, Liu B, Turner DH, Serra MJ
Biochemistry 2012, 51, 3508-3522 DOI: 10.1021/bi3002709


Spontaneous Dimerization Of Titin Protein Z1Z2 Domains Induces Strong Nanomechanical Anchoring.
Garcia-Manyes S, Badilla CL, Alegre-Cebollada J, Javadi Y, Fernández JM
Journal of Biological Chemistry 2012, 287, 20240-20247 DOI: 10.1074/jbc.M112.355883


Structure Of An Intermediate State In Protein Folding And Aggregation.
Neudecker P, Robustelli P, Cavalli A, Walsh P, Lundström P, Zarrine-Afsar A, Sharpe S, Vendruscolo M, Kay LE
Science 2012, 336, 362-366 DOI: 10.1126/science.1214203


Probing Riboswitch-Ligand Interactions Using Thiamine Pyrophosphate Analogues.
Chen L, Cressina E, Dixon N, Erixon K, Agyei-Owusu K, Micklefield J, Smith AG, Abell C, Leeper FJ
Organic and Biomolecular Chemistry 2012, 10, 5924-5931 DOI: 10.1039/C2OB07116A


Quantifying Homo- And Heteromolecular Hydrogen Bonds As A Guide For Adduct Formation.
Delori A, Galek PT, Pidcock E, Jones W
Chemistry: A European Journal 2012, 18, 6835-6846 DOI: 10.1002/chem.201103129


Prediction Of Invasion From The Early Stage Of An Epidemic.
Pérez-Reche FJ, Neri FM, Taraskin SN, Gilligan CA
Journal of the Royal Society Interface 2012, 9, 2085-2096 DOI: 10.1098/rsif.2012.0130


Structure Of Triplex Dna In The Gas Phase.
Arcella A, Portella G, Ruiz ML, Eritja R, Vilaseca M, Gabelica V, Orozco M
Journal of the American Chemical Society 2012, 134, 6596-6606 DOI: 10.1021/ja209786t


Halogen-Enriched Fragment Libraries As Leads For Drug Rescue Of Mutant P53
Wilcken R, Liu X, Zimmermann MO, Rutherford TJ, Fersht AR, Joerger AC, Boeckler FM
Journal of the American Chemical Society 2012, 134, 6810-6818 DOI: 10.1021/ja301056a


Comparative Structural Effects Of Hiv-1 Gag And Nucleocapsid Proteins In Binding To And Unwinding Of The Viral Rna Packaging Signal.
Bell NM, Kenyon JC, Balasubramanian S, Lever AM
Biochemistry 2012, 51, 3162-3169 DOI: 10.1021/bi2017969


The Stereocontrolled Total Synthesis Of Spirastrellolide A Methyl Ester. Fragment Coupling Studies And Completion Of The Synthesis.
Paterson I, Anderson EA, Dalby SM, Lim JH, Maltas P
Organic and Biomolecular Chemistry 2012, 10, 5873-5886 DOI: 10.1039/C2OB25101A


The Stereocontrolled Total Synthesis Of Spirastrellolide A Methyl Ester. Expedient Construction Of The Key Fragments.
Paterson I, Anderson EA, Dalby SM, Lim JH, Maltas P, Loiseleur O, Genovino J, Moessner C
Organic and Biomolecular Chemistry 2012, 10, 5861-5872 DOI: 10.1039/C2OB25100K


Intrinsic Disorder Modulates Protein Self-Assembly And Aggregation.
De Simone A, Kitchen C, Kwan AH, Sunde M, Dobson CM, Frenkel D
Proceedings of the National Academy of Sciences of USA 2012, 109, 6951-6956 DOI: 10.1073/pnas.1118048109


Novel Pharmacological Chaperones That Correct Phenylketonuria In Mice.
Santos-Sierra S, Kirchmair J, Perna AM, Reiss D, Kemter K, Röschinger W, Glossmann H, Gersting SW, Muntau AC, Wolber G, Lagler FB
Human Molecular Genetics 2012, 21, 1877-1887 DOI: 10.1093/hmg/dds001


Metal-Organic Frameworks For The Storage And Delivery Of Biologically Active Hydrogen Sulfide.
Allan PK, Wheatley PS, Aldous D, Mohideen MI, Tang C, Hriljac JA, Megson IL, Chapman KW, De Weireld G, Vaesen S, Morris RE
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 4060-4066 DOI: 10.1039/c2dt12069k


Analytical Evaluation Of Fukui Functions And Real-Space Linear Response Function
Yang W, Cohen AJ, De Proft F, Geerlings P
Journal of Chemical Physics 2012, 136, - DOI: 10.1063/1.3701562


Design, Synthesis And Biological Evaluation Of Non-Natural Modulators Of Quorum Sensing In Pseudomonas Aeruginosa.
Hodgkinson JT, Galloway WR, Wright M, Mati IK, Nicholson RL, Welch M, Spring DR
Organic and Biomolecular Chemistry 2012, 10, 6032-6044 DOI: 10.1039/C2OB25198A


Predicting Cavity Formation Free Energy: How Far Is The Gaussian Approximation Valid?
Head-Gordon T, Lynden-Bell RM, Dowdle JR, Rossky PJ
Physical Chemistry Chemical Physics 2012, , - DOI: 10.1039/C2CP00046F


Supramolecular Chemistry
Nitschke JR
2012, 4, 1575-1588


Diversity-Oriented Synthesis: Producing Chemical Tools For Dissecting Biology.
O' Connor CJ, Beckmann HS, Spring DR
Chemical Society Reviews 2012, 41, 4444-4456 DOI: 10.1039/C2CS35023H


Self-Assembly At Room Temperature Of Thermally Stable Discrete And Extended Oligomers Of Polycyclic Aromatics On Ag(100): Induced Dipoles And Cooperative Effects.
Papageorgiou AC, Alavi A, Lambert RM
Chemical Communications 2012, 48, 3394-3396 DOI: 10.1039/C2CC17728E


Synthesis And Biological Profiling Of Tellimagrandin I And Analogues Reveals That The Medium Ring Can Significantly Modulate Biological Activity.
Zheng S, Laraia L, O' Connor CJ, Sorrell D, Tan YS, Xu Z, Venkitaraman AR, Wu W, Spring DR
Organic and Biomolecular Chemistry 2012, 10, 2590-2593 DOI: 10.1039/C2OB25065A


Plasticity In Structural And Functional Interactions Between The Phosphoprotein And Nucleoprotein Of Measles Virus.
Shu Y, Habchi J, Costanzo S, Padilla A, Brunel J, Gerlier D, Oglesbee M, Longhi S
Journal of Biological Chemistry 2012, 287, 11951-11967 DOI: 10.1074/jbc.M111.333088


Detailed Analysis Of The Energy Barriers For Amyloid Fibril Growth.
Buell AK, Dhulesia A, White DA, Knowles TP, Dobson CM, Welland ME
Angewandte Chemie International Edition 2012, 51, 5247-5251 DOI: 10.1002/anie.201108040


Failure Of The Random-Phase-Approximation Correlation Energy
Mori-Sanchez P, Cohen AJ, Yang WT
Physical Review A: Atomic, Molecular and Optical Physics 2012, 85, - DOI: 10.1103/PhysRevA.85.042507


Group 11 Complexes Containing The [C5(Cn)5]- Ligand; 'Coordination-Analogues' Of Molecular Organometallic Systems.
Less RJ, Guan B, Muresan NM, McPartlin M, Reisner E, Wilson TC, Wright DS
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 5919-5924 DOI: 10.1039/C2DT30274H


Coumarin-Derived Transformable Fluorescent Sensor For Zn2+.
Xu Z, Liu X, Pan J, Spring DR
Chemical Communications 2012, 48, 4764-4766 DOI: 10.1039/C2CC30963G


Macrocycle Formation By Proton-Template-Induced Dimerization Of Complexes With (Alkoxoimino)Pyridine.
Álvarez CM, García-Rodríguez R, Martín-Alvarez JM, Miguel D, Turiel JA
Inorganic Chemistry: including bioinorganic chemistry 2012, 51, 3938-3940 DOI: 10.1021/ic300196w


Fracturing Ranked Surfaces.
Schrenk KJ, Araújo NA, Andrade JS, Herrmann HJ
Scientific Reports 2012, 2, 348- DOI: 10.1038/srep00348


Decoupling The Effects Of Surface Chemistry And Humidity On Solid-State Hydrolysis Of Aspirin In The Presence Of Dicalcium Phosphate Dihydrate
Cassidy AM, Gardner CE, Auffret T, Aldous B, Jones W
Journal of Pharmaceutical Sciences 2012, 101, 1496-1507 DOI: 10.1002/jps.23038


Crystaleye: Automated Aggregation, Semantification And Dissemination Of The World'S Open Crystallographic Data
Day N, Downing J, Adams S, England NW, Murray-Rust P
Journal of Applied Crystallography 2012, 45, 316-323 DOI: 10.1107/S0021889812006462


Identification Of Hiv-1 Reverse Transcriptase Dual Inhibitors By A Combined Shape-, 2D-Fingerprint- And Pharmacophore-Based Virtual Screening Approach.
Distinto S, Esposito F, Kirchmair J, Cardia MC, Gaspari M, Maccioni E, Alcaro S, Markt P, Wolber G, Zinzula L, Tramontano E
European Journal of Medicinal Chemistry 2012, 50, 216-229 DOI: 10.1016/j.ejmech.2012.01.056


Structure Of Escherichia Coli Aspartate α-Decarboxylase Asn72Ala: Probing The Role Of Asn72 In Pyruvoyl Cofactor Formation.
Webb ME, Lobley CM, Soliman F, Kilkenny ML, Smith AG, Blundell TL, Abell C
Acta Crystallographica Section F: Structural Biology and Crystallization Communications Online 2012, 68, 414-417 DOI: 10.1107/S1744309112009487


Dimerization Of Monobenzoylated Monopyrrolotetrathiafulvalene
Nielsen KA, Bond AD, Larsen KR
Synthesis: journal of synthetic organic chemistry 2012, 44, 1126-1130 DOI: 10.1055/s-0031-1289739


Recognizing Pitfalls In Virtual Screening: A Critical Review
Scior T, Bender A, Tresadern G, Medina-Franco JL, Martinez-Mayorga K, Langer T, Cuanalo-Contreras K, Agrafiotis DK
Journal of Chemical Information and Modeling 2012, 52, 867-881 DOI: 10.1021/ci200528d


Expression In Drosophila Of Tandem Amyloid β Peptides Provides Insights Into Links Between Aggregation And Neurotoxicity.
Speretta E, Jahn TR, Tartaglia GG, Favrin G, Barros TP, Imarisio S, Lomas DA, Luheshi LM, Crowther DC, Dobson CM
Journal of Biological Chemistry 2012, 287, 20748-20754 DOI: 10.1074/jbc.M112.350124


In Silico Inspired Total Synthesis Of (-)-Dolabriferol.
Currie RH, Goodman JM
Angewandte Chemie International Edition 2012, 51, 4695-4697 DOI: 10.1002/anie.201109080


Oxide/Water Interfaces: How The Surface Chemistry Modifies Interfacial Water Properties.
Gaigeot MP, Sprik M, Sulpizi M
Journal of Physics: Condensed Matter 2012, 24, 124106- DOI: 10.1088/0953-8984/24/12/124106


Electronic Spin Transition In Nanosize Stoichiometric Lithium Cobalt Oxide.
Qian D, Hinuma Y, Chen H, Du LS, Carroll KJ, Ceder G, Grey CP, Meng YS
Journal of the American Chemical Society 2012, 134, 6096-6099 DOI: 10.1021/ja300868e


Sustained Release Of Proteins From High Water Content Supramolecular Polymer Hydrogels.
Appel EA, Loh XJ, Jones ST, Dreiss CA, Scherman OA
Biomaterials 2012, 33, 4646-4652 DOI: 10.1016/j.biomaterials.2012.02.030


Discovery, Design And Synthesis Of A Novel Series Of Non-Peptidomimetic Inhibitors Of Xiap-Caspase 9 Interactions
Allwood DM, Myers RM, Richards F, Bender A, Watts C, Ley SV
ACS National Meeting Book of Abstracts 2012, 243, -


Structure-Based Prediction Of Transcription Factor Specificity: Comparison To Position Weight Matrix And In Vitro Prediction Methods
Torella RF, Bray SJ, Adryan B, Glen RC
ACS National Meeting Book of Abstracts 2012, 243, -


Automated Extraction Of Reactions From The Patent Literature
Lowe DM, Murray-Rust P, Glen RC
ACS National Meeting Book of Abstracts 2012, 243, -


Oxide/Water Interfaces: How The Surface Chemistry Modifies Interfacial Water Properties
Gaigeot M-P, Sulpizi M, Sprik M
ACS National Meeting Book of Abstracts 2012, 243, -


New Strategy Fot The Synthesis Of Highly Substituted Alkenes Via Copper-Catalysed Difunctionalization Of Alkynes
Suero MG, Bayle E, Collins BSL, Gaunt MJ
ACS National Meeting Book of Abstracts 2012, 243, -


Host-Guest Dynamics Of Self-Assembled M8L6 Cubes
Thoburn JD, Meng W, Clegg JK, Nitschke JR
ACS National Meeting Book of Abstracts 2012, 243, -


Understanding The Competing Reactions Of Polyurethane Foam Formation: A Computational Study
Gibb JN, Goodman JM
ACS National Meeting Book of Abstracts 2012, 243, -


Reprogramming The Genetic Code
Chin JW
ACS National Meeting Book of Abstracts 2012, 243, -


Chemical Site-Selective Radiolabelling Of Proteins Using Fluorosugars
Boutureira O, Bernardes GJL, Davis BG
ACS National Meeting Book of Abstracts 2012, 243, -


Chemical Site-Selective Protein Modification: Development Of A Traceless Vascular Targeting Adc For Cancer Therapy
Bernardes GJL, Neri D, Davis BG
ACS National Meeting Book of Abstracts 2012, 243, -


Building Well-Defined Glycoproteins
Bernardes GJL, Davis BG
ACS National Meeting Book of Abstracts 2012, 243, -


Enzyme Catalysis From Linear-Scaling Dft: Application To Chorismate Mutase
Lever G, Cole DJ, Skylaris C-K, Wales DJ, Ranaghan KE, Mulholland AJ, Payne MC
ACS National Meeting Book of Abstracts 2012, 243, -


Modulating Protein-Protein Interactions With Small Molecules
O' Connor CJ, Spring DR
ACS National Meeting Book of Abstracts 2012, 243, -


Diversity-Oriented Synthesis Of Macrocyclic Scaffolds
Beckmann HSG, Spring DR
ACS National Meeting Book of Abstracts 2012, 243, -


Azide-Based Macrocyclisation Strategies Towards Functionalised Stapled Peptides
Lau YH, Spring DR
ACS National Meeting Book of Abstracts 2012, 243, -


L-Proline Functionalized Polymers As Supported Organocatalysts
Lu A, Smart TP, III ETH, Longbottom DA, O'Reilly RK
ACS National Meeting Book of Abstracts 2012, 243, -


Discovery Of Potent And Selective Adenosine Receptor Ligands Via Multi-Objective Design
Rodriguez D, Sotelo E, Gutierrez-de-Teran H, Bender A
ACS National Meeting Book of Abstracts 2012, 243, -


Residue-Specific α-Helix Propensities From Molecular Simulation.
Best RB, de Sancho D, Mittal J
Biophysical Journal 2012, 102, 1462-1467 DOI: 10.1016/j.bpj.2012.02.024


Formation Of Single-Chain Polymer Nanoparticles In Water Through Host-Guest Interactions.
Appel EA, Dyson J, del Barrio J, Walsh Z, Scherman OA
Angewandte Chemie International Edition 2012, 51, 4185-4189 DOI: 10.1002/anie.201108659


The Interaction Of Iron Pyrite With Oxygen, Nitrogen And Nitrogen Oxides: A First-Principles Study.
Sacchi M, Galbraith MC, Jenkins SJ
Physical Chemistry Chemical Physics 2012, 14, 3627-3633 DOI: 10.1039/C2CP23558G


One-Pot Preparation Of Piperazines By Regioselective Ring-Opening Of Non-Activated Arylaziridines.
Trinchera P, Musio B, Degennaro L, Moliterni A, Falcicchio A, Luisi R
Organic and Biomolecular Chemistry 2012, 10, 1962-1965 DOI: 10.1039/c2ob07099e


Multilayer Mirrored Bubbles With Spatially-Chirped And Elastically-Tuneable Optical Bandgaps.
Kamita G, Kolle M, Huang F, Baumberg JJ, Steiner U
Optics Express 2012, 20, 6421-6428


From Macroscopic Measurements To Microscopic Mechanisms Of Protein Aggregation.
Cohen SI, Vendruscolo M, Dobson CM, Knowles TP
Journal of Molecular Biology 2012, 421, 160-171 DOI: 10.1016/j.jmb.2012.02.031


The Ubap1 Subunit Of Escrt-I Interacts With Ubiquitin Via A Souba Domain
Agromayor M, Soler N, Caballe A, Kueck T, Freund SM, Allen MD, Bycroft M, Perisic O, Ye Y, McDonald B, Scheel H, Hofmann K, Neil SJD, Martin-Serrano J, Williams RL
Structure 2012, 20, 414-428 DOI: 10.1016/j.str.2011.12.013


Determination Of Secondary Structure Populations In Disordered States Of Proteins Using Nuclear Magnetic Resonance Chemical Shifts.
Camilloni C, De Simone A, Vranken WF, Vendruscolo M
Biochemistry 2012, 51, 2224-2231 DOI: 10.1021/bi3001825


Assessment Of The Environmental Exposure Of Honeybees To Particulate Matter Containing Neonicotinoid Insecticides Coming From Corn Coated Seeds.
Tapparo A, Marton D, Giorio C, Zanella A, Soldà L, Marzaro M, Vivan L, Girolami V
Environmental Science and Technology (Washington) 2012, 46, 2592-2599 DOI: 10.1021/es2035152


Triphase Microfluidic-Directed Self-Assembly: Anisotropic Colloidal Photonic Crystal Supraparticles And Multicolor Patterns Made Easy
Yu Z, Wang C-F, Ling L, Chen L, Chen S
Angewandte Chemie International Edition 2012, 51, 2375-2378 DOI: 10.1002/anie.201107126


On The Role Of Single Regiodefects And Polydispersity In Regioregular Poly(3-Hexylthiophene): Defect Distribution, Synthesis Of Defect-Free Chains, And A Simple Model For The Determination Of Crystallinity.
Kohn P, Huettner S, Komber H, Senkovskyy V, Tkachov R, Kiriy A, Friend RH, Steiner U, Huck WT, Sommer JU, Sommer M
Journal of the American Chemical Society 2012, 134, 4790-4805 DOI: 10.1021/ja210871j


Iminopyridine Complexes Of Manganese, Rhenium, And Molybdenum Derived From Amino Ester Methylserine And Peptides Gly-Gly, Gly-Val, And Gly-Gly-Gly: Self-Assembly Of The Peptide Chains.
Álvarez CM, García-Rodríguez R, Miguel D
Inorganic Chemistry: including bioinorganic chemistry 2012, 51, 2984-2996 DOI: 10.1021/ic2022984


Multicatalytic Asymmetric Synthesis Of Complex Tetrahydrocarbazoles Via A Diels-Alder/Benzoin Reaction Sequence.
Liu Y, Nappi M, Escudero-Adán EC, Melchiorre P
Organic Letters 2012, 14, 1310-1313 DOI: 10.1021/ol300192p


Bohman-Frieze-Wormald Model On The Lattice, Yielding A Discontinuous Percolation Transition
Schrenk KJ, Felder A, Deflorin S, Araújo NAM, D'Souza RM, D'Souza RM, Herrmann HJ, Herrmann HJ
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 2012, 85, - DOI: 10.1103/PhysRevE.85.031103


A Kinetic Database For Astrochemistry (Kida)
Wakelam V, Herbst E, Loison JC, Smith IWM, Chandrasekaran V, Pavone B, Adams NG, Bacchus-Montabonel MC, Bergeat A, Beroff K, Bierbaum VM, Chabot M, Dalgarno A, van Dishoeck EF, Faure A, Geppert WD, Gerlich D, Galli D, Hebrard E, Hersant F, Hickson KM, Honvault P, Klippenstein SJ, Le Picard S, Nyman G, Pernot P, Schlemmer S, Selsis F, Sims IR, Talbi D, Tennyson J, Troe J, Wester R, Wiesenfeld L
Astrophysical Journal Supplement Series 2012, 199, - DOI: 10.1088/0067-0049/199/1/21


A Novel Carbon Monoxide-Releasing Molecule Fully Protects Mice From Severe Malaria
Pena AC, Penacho N, Mancio-Silva L, Neres R, Seixas JD, Fernandes AC, Romao CC, Mota MM, Bernardes GJL, Pamplona A
2012, 56, 1281-1290 DOI: 10.1128/AAC.05571-11


On The Mechanisms Of Ni-Catalysed Graphene Chemical Vapour Deposition.
Weatherup RS, Bayer BC, Blume R, Baehtz C, Kidambi PR, Fouquet M, Wirth CT, Schlögl R, Hofmann S
ChemPhysChem: a European journal of chemical physics and physical chemistry 2012, 13, 2544-2549 DOI: 10.1002/cphc.201101020


Chelation-Controlled Molecular Morphology: Aminal To Imine Rearrangements.
Clegg JK, Harrowfield J, Kim Y, Lee YH, Lehn JM, Lim WT, Thuéry P
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 4335-4357 DOI: 10.1039/C2DT12250B


Synthesis Of The Smallest Axially Chiral Molecule By Asymmetric Carbon-Fluorine Bond Activation.
Kuehnel MF, Schlöder T, Riedel S, Nieto-Ortega B, Ramírez FJ, Navarrete JT, Casado J, Lentz D
Angewandte Chemie International Edition 2012, 51, 2218-2220 DOI: 10.1002/anie.201108105


Hybrid Ligand-Alkylating Agents Targeting Telomeric G-Quadruplex Structures.
Doria F, Nadai M, Folini M, Di Antonio M, Germani L, Percivalle C, Sissi C, Zaffaroni N, Alcaro S, Artese A, Richter SN, Freccero M
Organic and Biomolecular Chemistry 2012, 10, 2798-2806 DOI: 10.1039/C2OB06816H


Targeting The Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules To Disrupt The Vhl/Hif-1α Interaction.
Buckley DL, Van Molle I, Gareiss PC, Tae HS, Michel J, Noblin DJ, Jorgensen WL, Ciulli A, Crews CM
Journal of the American Chemical Society 2012, 134, 4465-4468 DOI: 10.1021/ja209924v


Layering, Freezing, And Re-Entrant Melting Of Hard Spheres In Soft Confinement.
Curk T, de Hoogh A, Martinez-Veracoechea FJ, Eiser E, Frenkel D, Dobnikar J, Leunissen ME
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 2012, 85, 021502-


5'-Utr Rna G-Quadruplexes: Translation Regulation And Targeting.
Bugaut A, Balasubramanian S
Nucleic Acids Research 2012, 40, 4727-4741 DOI: 10.1093/nar/gks068


Furanyl Cyclic Amines: A Diastereoselective Synthesis Of 2,6-Syn-Disubstituted Piperidines Under Thermodynamic Control.
O'Brien M, Leach A, Armstrong RJ, Chong K, Sheridan R
Organic and Biomolecular Chemistry 2012, 10, 2392-2394 DOI: 10.1039/C2OB07008A


Membrane Lipid Composition And Its Physicochemical Properties Define Cell Vulnerability To Aberrant Protein Oligomers.
Evangelisti E, Cecchi C, Cascella R, Sgromo C, Becatti M, Dobson CM, Chiti F, Stefani M
Journal of Cell Science 2012, 125, 2416-2427 DOI: 10.1242/jcs.098434


Computational Prediction Of Metabolism: Sites, Products, Sar, P450 Enzyme Dynamics, And Mechanisms.
Kirchmair J, Williamson MJ, Tyzack JD, Tan L, Bond PJ, Bender A, Glen RC
Journal of Chemical Information and Modeling 2012, 52, 617-648 DOI: 10.1021/ci200542m


Probing The Stability Of Multicomponent Self-Assembled Architectures Based On Cucurbit[8]Uril In The Gas Phase.
Cziferszky M, Biedermann F, Kalberer M, Scherman OA
Organic and Biomolecular Chemistry 2012, 10, 2447-2452 DOI: 10.1039/C2OB06954G


Monofunctionalised Cucurbit[6]Uril Synthesis Using Imidazolium Host-Guest Complexation.
Zhao N, Lloyd GO, Scherman OA
Chemical Communications 2012, 48, 3070-3072 DOI: 10.1039/C2CC17433B


Metal Induced Folding: Synthesis And Conformational Analysis Of The Lanthanide Complexes Of Two 44-Membered Hydrazone Macrocycles.
Klein JM, Clegg JK, Saggiomo V, Reck L, Lüning U, Sanders JK
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 3780-3786 DOI: 10.1039/C2DT11861K


Structure And Collapse Of A Surface-Grown Strong Polyelectrolyte Brush On Sapphire
Dunlop IE, Thomas RK, Titmus S, Osborne V, Edmondson S, Huck WTS, Klein J
Langmuir: the ACS journal of surfaces and colloids 2012, 28, 3187-3193 DOI: 10.1021/la204655h


Oligomeric Compatibilizers For Control Of Phase Separation In Conjugated Polymer Blend Films
Slota JE, Elmalem E, Tu GL, Watts B, Fang JF, Oberhumer PM, Friend RH, Huck WTS
Macromolecules 2012, 45, 1468-1475 DOI: 10.1021/ma201523m


The Morphology Of Decorated Amyloid Fibers Is Controlled By The Conformation And Position Of The Displayed Protein.
Forman CJ, Nickson AA, Anthony-Cahill SJ, Baldwin AJ, Kaggwa G, Feber U, Sheikh K, Jarvis SP, Barker PD
ACS Nano 2012, 6, 1332-1346 DOI: 10.1021/nn204140a


Predicting Dna-Mediated Colloidal Pair Interactions.
Mognetti BM, Varilly P, Angioletti-Uberti S, Martinez-Veracoechea FJ, Dobnikar J, Leunissen ME, Frenkel D
Proceedings of the National Academy of Sciences of USA 2012, 109, E378-E379 DOI: 10.1073/pnas.1119991109


Li-7 Mri Of Li Batteries Reveals Location Of Microstructural Lithium
Chandrashekar S, Trease NM, Chang HJ, Du LS, Grey CP, Jerschow A
Nature Materials 2012, 11, 311-315 DOI: 10.1038/NMAT3246


Experimental Approaches To Identify Cellular G-Quadruplex Structures And Functions.
Di Antonio M, Rodriguez R, Balasubramanian S
Methods 2012, 57, 84-92 DOI: 10.1016/j.ymeth.2012.01.008


One-Step Fabrication Of Supramolecular Microcapsules From Microfluidic Droplets.
Zhang J, Coulston RJ, Jones ST, Geng J, Scherman OA, Abell C
Science 2012, 335, 690-694 DOI: 10.1126/science.1215416


Characterization Of The Conformational Equilibrium Between The Two Major Substates Of Rnase A Using Nmr Chemical Shifts.
Camilloni C, Robustelli P, De Simone A, Cavalli A, Vendruscolo M
Journal of the American Chemical Society 2012, 134, 3968-3971 DOI: 10.1021/ja210951z


Coordination Studies Of Copper(Ii), Cobalt(Ii) And Iron(Ii) With Isomeric Pyridyl-Tetrazole Ligands
Bond AD, Fleming A, Gaire J, Kelleher F, McGinley J, McKee V, Sheridan U
Polyhedron 2012, 33, 289-296 DOI: 10.1016/j.poly.2011.11.038


Blind Testing Of Routine, Fully Automated Determination Of Protein Structures From Nmr Data.
Rosato A, Aramini JM, Arrowsmith C, Bagaria A, Baker D, Cavalli A, Doreleijers JF, Eletsky A, Giachetti A, Guerry P, Gutmanas A, Güntert P, He Y, Herrmann T, Huang YJ, Jaravine V, Jonker HR, Kennedy MA, Lange OF, Liu G, Malliavin TE, Mani R, Mao B, Montelione GT, Nilges M, Rossi P, van der Schot G, Schwalbe H, Szyperski TA, Vendruscolo M, Vernon R, Vranken WF, Vries SD, Vuister GW, Wu B, Yang Y, Bonvin AM
Structure 2012, 20, 227-236 DOI: 10.1016/j.str.2012.01.002


Interactions Between Amino Acid-Tagged Naphthalenediimide And Single Walled Carbon Nanotubes For The Design And Construction Of New Bioimaging Probes
Hu ZY, Pantos GD, Kuganathan N, Arrowsmith RL, Jacobs RMJ, Kociok-Kohn G, O'Byrne J, Jurkschat K, Burgos P, Tyrrell RM, Botchway SW, Sanders JKM, Pascu SI
Advanced Functional Materials 2012, 22, 503-518 DOI: 10.1002/adfm.201101932


Structurally Determined Directionality Identifies The Boundary Between Mobile And Immobile Domains In A Disordered Material.
de Souza VK, Harrowell P
Journal of Chemical Physics 2012, 136, 054507- DOI: 10.1063/1.3681364


Direct Preparation Of Thiazoles, Imidazoles, Imidazopyridines And Thiazolidines From Alkenes.
Donohoe TJ, Kabeshov MA, Rathi AH, Smith IE
Organic and Biomolecular Chemistry 2012, 10, 1093-1101 DOI: 10.1039/c1ob06587d


A [2+2] Cross-Photodimerisation Of Photostable Olefins Via A Three-Component Cocrystal Solid Solution.
Bučar DK, Sen A, Mariappan SV, MacGillivray LR
Chemical Communications 2012, 48, 1790-1792 DOI: 10.1039/c2cc15453f


Full Configuration Interaction Perspective On The Homogeneous Electron Gas
Shepherd JJ, Booth G, Gruneis A, Alavi A
Physical Review B: Condensed Matter and Materials Physics 2012, 85, - DOI: 10.1103/PhysRevB.85.081103


Cucurbit[8]Uril Mediated Donor-Acceptor Ternary Complexes: A Model System For Studying Charge-Transfer Interactions.
Biedermann F, Scherman OA
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2012, 116, 2842-2849 DOI: 10.1021/jp2110067


Proteome Folding And Aggregation.
Vendruscolo M
2012, 22, 138-143 DOI: 10.1016/j.sbi.2012.01.005


The Molecular Basis For Selective Inhibition Of Unconventional Mrna Splicing By An Ire1-Binding Small Molecule.
Cross BC, Bond PJ, Sadowski PG, Jha BK, Zak J, Goodman JM, Silverman RH, Neubert TA, Baxendale IR, Ron D, Harding HP
Proceedings of the National Academy of Sciences of USA 2012, 109, E869-E878 DOI: 10.1073/pnas.1115623109


A Second-Generation Total Synthesis Of Spirastrellolide A Methyl Ester.
Paterson I, Maltas P, Dalby SM, Lim JH, Anderson EA
Angewandte Chemie International Edition 2012, 51, 2749-2753 DOI: 10.1002/anie.201108594


The Challenges Involved In Modeling Toxicity Data In Silico: A Review.
Gleeson MP, Modi S, Bender A, Robinson RL, Kirchmair J, Promkatkaew M, Hannongbua S, Glen RC
Current Pharmaceutical Design 2012, 18, 1266-1291


In Situ Nmr Of Lithium Ion Batteries: Bulk Susceptibility Effects And Practical Considerations
Trease NM, Zhou L, Chang HJ, Zhu BY, Grey CP
Solid State Nuclear Magnetic Resonance 2012, , -


Infection-Responsive Expansion Of The Hematopoietic Stem And Progenitor Cell Compartment In Zebrafish Is Dependent Upon Inducible Nitric Oxide.
Hall CJ, Flores MV, Oehlers SH, Sanderson LE, Lam EY, Crosier KE, Crosier PS
2012, 10, 198-209 DOI: 10.1016/j.stem.2012.01.007


A Concise Total Synthesis Of Deoxyschizandrin And Exploration Of Its Antiproliferative Effects And Those Of Structurally Related Derivatives.
Zheng S, Aves SJ, Laraia L, Galloway WR, Pike KG, Wu W, Spring DR
Chemistry: A European Journal 2012, 18, 3193-3198 DOI: 10.1002/chem.201103530


Enhanced Downconversion Of Uv Light By Resonant Scattering Of Aluminum Nanoparticles.
Mupparapu R, Vynck K, Malfanti I, Vignolini S, Burresi M, Scudo P, Fusco R, Wiersma DS
Optics Letters 2012, 37, 368-370


Synthesis And Biological Assessment Of Novel 2-Thiazolylhydrazones And Computational Analysis Of Their Recognition By Monoamine Oxidase B.
Distinto S, Yáñez M, Alcaro S, Cardia MC, Gaspari M, Sanna ML, Meleddu R, Ortuso F, Kirchmair J, Markt P, Bolasco A, Wolber G, Secci D, Maccioni E
European Journal of Medicinal Chemistry 2012, 48, 284-295 DOI: 10.1016/j.ejmech.2011.12.027


Layering, Freezing, And Re-Entrant Melting Of Hard Spheres In Soft Confinement.
Curk T, de Hoogh A, Martinez-Veracoechea FJ, Eiser E, Frenkel D, Dobnikar J, Leunissen ME
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 2012, 85, 021502-


Characterization Of The Phosphatic Mineral Of The Barnacle Ibla Cumingi At Atomic Level By Solid-State Nuclear Magnetic Resonance: Comparison With Other Phosphatic Biominerals.
Reid DG, Mason MJ, Chan BK, Duer MJ
Journal of the Royal Society Interface 2012, 9, 1510-1516 DOI: 10.1098/rsif.2011.0895


New Cu-Based Catalysts Supported On Tio2 Films For Ullmann Snar-Type C-O Coupling Reactions
Benaskar F, Engels V, Rebrov EV, Patil NG, Meuldijk J, Thune PC, Magusin PCMM, Mezari B, Hessel V, Hulshof LA, Hensen EJM, Wheatley AEH, Schouten JC
Chemistry: A European Journal 2012, 18, 1800-1810 DOI: 10.1002/chem.201102151


Single Molecule Fluorescence Studies Of Amyloid-Beta 1-42 Aggregation
Flint JA, Narayan P, Horrocks MH, Shammas SL, Klenerman D
Biophysical Journal 2012, 102, 443A-443A


The Molecular Basis For Lipid Recognition And Signaling In The Toll-Like Receptor Complex And A Family Of Lipid-Binding Proteins
Paramo T, Higson S, Piggot TJ, Bond PJ
Biophysical Journal 2012, 102, 664A-664A


Insights Into Membrane Fusion From Molecular Dynamics Simulations Of Snare Proteins
Tek A, Bond PJ, Sansom MSP, Baaden M
Biophysical Journal 2012, 102, 499A-499A


Investigating The Factors Affecting The Aggregation Of Alpha-Synuclein Using Single Molecule Fluorescence And Fast Flow Microfluidics
Horrocks MH, Cremades N, Tosatto L, Guilliams T, De Genst E, Shim J-U, Dobson CM, Klenerman D
Biophysical Journal 2012, 102, 255A-255A


Mechanism Of Non-Specific Inhibitors Of Amyloid Assembly: Interactions Of Lacmoid With The Amyloid Beta Peptide
Abelein A, Bolognesi B, Dobson CM, Graslund A, Lendel C
Biophysical Journal 2012, 102, 441A-441A


Investigating The Interaction Between Characterized Amyloid-Beta Oligomers And The Prion Protein Receptor In Live Cells
Narayan P, Ganzinger KA, McColl J, Drews A, Clarke RW, Qamar S, St George-Hyslop P, Klenerman D
Biophysical Journal 2012, 102, 243A-243A


Enhanced Electrochromism In Gyroid-Structured Vanadium Pentoxide.
Scherer MR, Li L, Cunha PM, Scherman OA, Steiner U
Advanced Materials 2012, 24, 1217-1221 DOI: 10.1002/adma.201104272


Predicting The Mechanism Of Phospholipidosis.
Lowe R, Mussa HY, Nigsch F, Glen RC, Mitchell JB
Journal of Cheminformatics 2012, 4, 2- DOI: 10.1186/1758-2946-4-2


Mechanistic Study Of The Synthesis Of Cdse Nanocrystals: Release Of Selenium.
García-Rodríguez R, Liu H
Journal of the American Chemical Society 2012, 134, 1400-1403 DOI: 10.1021/ja209246z


Mechanistic Insights Into The Binol-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration Of Aldehydes.
Grayson MN, Pellegrinet SC, Goodman JM
Journal of the American Chemical Society 2012, 134, 2716-2722 DOI: 10.1021/ja210200d


Thermal Phase Transformations In Lagao 3 And Laalo 3 Perovskites: An Experimental And Computational Solid-State Nmr Study
Blanc F, Middlemiss DS, Buannic L, Palumbo JL, Farnan I, Grey CP
Solid State Nuclear Magnetic Resonance 2012, , -


Long-Range Modulation Of Chain Motions Within The Intrinsically Disordered Transactivation Domain Of Tumor Suppressor P53.
Lum JK, Neuweiler H, Fersht AR
Journal of the American Chemical Society 2012, 134, 1617-1622 DOI: 10.1021/ja2078619


Density Functional Theory For Baxter'S Sticky Hard Spheres In Confinement
Hansen-Goos H, Miller MA, Wettlaufer JS
Physical Review Letters 2012, 108, - DOI: 10.1103/PhysRevLett.108.047801


A Supramolecular Protecting Group Strategy Introduced To The Organic Solid State: Enhanced Reactivity Through Molecular Pedal Motion.
Elacqua E, Kaushik P, Groeneman RH, Sumrak JC, Bučar DK, MacGillivray LR
Angewandte Chemie International Edition 2012, 51, 1037-1041 DOI: 10.1002/anie.201106842


Activation Energy For A Model Ferrous-Ferric Half Reaction From Transition Path Sampling.
Drechsel-Grau C, Sprik M
Journal of Chemical Physics 2012, 136, 034506- DOI: 10.1063/1.3677195


The Fourth Age Of Quantum Chemistry: Molecules In Motion.
Császár AG, Fábri C, Szidarovszky T, Mátyus E, Furtenbacher T, Czakó G
Physical Chemistry Chemical Physics 2012, 14, 1085-1106 DOI: 10.1039/c1cp21830a


Probing The Neutral Graphene-Ionic Liquid Interface: Insights From Molecular Dynamics Simulations.
Fedorov MV, Lynden-Bell RM
Physical Chemistry Chemical Physics 2012, 14, 2552-2556 DOI: 10.1039/C2CP22730D


Reprogramming The Genetic Code: From Triplet To Quadruplet Codes.
Wang K, Schmied WH, Chin JW
Angewandte Chemie International Edition 2012, 51, 2288-2297 DOI: 10.1002/anie.201105016


A Total Synthesis Of Millingtonine A.
Wegner J, Ley SV, Kirschning A, Hansen AL, Garcia JM, Baxendale IR
Organic Letters 2012, 14, 696-699 DOI: 10.1021/ol203158p


Increased Endothelial Cell Selectivity Of Triazole-Bridged Dihalogenated A-Ring Analogues Of Combretastatin A-1.
Beale TM, Bond PJ, Brenton JD, Charnock-Jones DS, Ley SV, Myers RM
Bioorganic and Medicinal Chemistry 2012, 20, 1749-1759 DOI: 10.1016/j.bmc.2012.01.010


Effects Of Ph On Proteins: Predictions For Ensemble And Single-Molecule Pulling Experiments.
O'Brien EP, Brooks BR, Thirumalai D
Journal of the American Chemical Society 2012, 134, 979-987 DOI: 10.1021/ja206557y


Electrode Screening By Ionic Liquids.
Lynden-Bell RM, Frolov AI, Fedorov MV
Physical Chemistry Chemical Physics 2012, 14, 2693-2701 DOI: 10.1039/C2CP23267G


Transformative Binding And Release Of Gold Guests From A Self-Assembled Cu8L4 Tube.
Meng W, Clegg JK, Nitschke JR
Angewandte Chemie International Edition 2012, 51, 1881-1884 DOI: 10.1002/anie.201108450


Nanoparticulate Tio2(B): An Anode For Lithium-Ion Batteries
Ren Y, Liu Z, Pourpoint F, Armstrong AR, Grey CP, Bruce PG
Angewandte Chemie International Edition 2012, 51, 2164-2167 DOI: 10.1002/anie.201108300


Mode Tuning Of Photonic Crystal Nanocavities By Photoinduced Non-Thermal Oxidation
Intonti F, Caselli N, Vignolini S, Riboli F, Kumar S, Rastelli A, Schmidt OG, Francardi M, Gerardino A, Balet L, Li LHH, Fiore A, Gurioli M
Applied Physics Letters 2012, 100, - DOI: 10.1063/1.3678036


Atomistic Molecular Simulations Of Protein Folding.
Best RB
2012, 22, 52-61 DOI: 10.1016/j.sbi.2011.12.001


Supramolecular Isomerism Of A Metallocyclic Dipyridyldiamide Ligand Metal Halide System Generating Isostructural (Hg, Co And Zn) Porous Materials.
Jones CD, Tan JC, Lloyd GO
Chemical Communications 2012, 48, 2110-2112 DOI: 10.1039/C2CC16691G


1,3-Dipolar Cycloaddition Of Nitrones With Phenylvinyl Sulfone. An Experimental And Theoretical Study
Flores M, Garcia P, Garrido NM, Nieto CT, Basabe P, Marcos IS, Sanz-Gonzalez F, Goodman JM, Diez D
Tetrahedron-Asymmetry 2012, 23, 76-85 DOI: 10.1016/j.tetasy.2012.01.006


Energy Landscapes Of Ion Clusters In Isotropic Quadrupolar And Octupolar Traps.
Calvo F, Yurtsever E, Wales DJ
Journal of Chemical Physics 2012, 136, 024303- DOI: 10.1063/1.3673318


Co-Catalytic Solid-State Reduction Applied To Carbon Nanotube Growth
Bayer BC, Fouquet M, Blume R, Wirth CT, Weatherup RS, Ogata K, Knop-Gericke A, Schlogl R, Hofrnann S, Robertson J
The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces 2012, 116, 1107-1113 DOI: 10.1021/jp210137u


Sitting At The Edge: How Biomolecules Use Hydrophobicity To Tune Their Interactions And Function
Patel AJ, Varilly P, Jamadagni SN, Hagan MF, Chandler D, Garde S
2012, 116, 2498-2503 DOI: 10.1021/jp2107523


Revision Of Amber Torsional Parameters For Rna Improves Free Energy Predictions For Tetramer Duplexes With Gc And Igic Base Pairs.
Yildirim I, Kennedy SD, Stern HA, Hart JM, Kierzek R, Turner DH
Journal of Chemical Theory and Computation 2012, 8, 172-181 DOI: 10.1021/ct200557r


Isotropic High Field Nmr Spectra Of Li-Ion Battery Materials With Anisotropy > 1 Mhz
Hung I, Zhou LN, Pourpoint F, Grey CP, Gan ZH
Journal of the American Chemical Society 2012, 134, 1898-1901 DOI: 10.1021/ja209600m


Crystal Structure, Physical Properties, And Electrochemistry Of Copper Substituted Lifepo4 Single Crystals
Upreti S, Chernova NA, Xiao J, Miller JK, Yakubovich OV, Cabana J, Grey CP, Chevrier VL, Ceder G, Musfeldt JL, Whittingham MS
Chemistry of Materials 2012, 24, 166-173 DOI: 10.1021/cm2026619


On The Control Of Secondary Carbanion Structure Utilising Ligand Effects During Directed Metallation
Wheatley AEH, Clayden J, Hillier IH, Smith AC, Vincent MA, Taylor LJ, Haywood J
Beilstein Journal of Organic Chemistry 2012, 8, 50-60 DOI: 10.3762/bjoc.8.5


Xanes And Xps Investigations Of The Local Structure And Final-State Effects In Amorphous Metal Silicates: (Zro2)(X)(Tio2)(Y)(Sio2)(1-X-Y).
Gaultois MW, Grosvenor AP
Physical Chemistry Chemical Physics 2012, 14, 205-217 DOI: 10.1039/c1cp22717c


Demonstration Of Ligand Decoration, And Ligand-Induced Perturbation, Of G-Quadruplexes In A Plasmid Using Atomic Force Microscopy.
Mela I, Kranaster R, Henderson RM, Balasubramanian S, Edwardson JM
Biochemistry 2012, 51, 578-585 DOI: 10.1021/bi201600g


A Bis(Heptafulvenyl)-Dicyanoethylene Thermoswitch With Two Sites For Ring Closure.
Broman SL, Petersen AU, Tortzen CG, Vibenholt J, Bond AD, Nielsen MB
Organic Letters 2012, 14, 318-321 DOI: 10.1021/ol2030586


Energy Landscape Of The Prion Protein Helix 1 Probed By Metadynamics And Nmr.
Camilloni C, Schaal D, Schweimer K, Schwarzinger S, De Simone A
Biophysical Journal 2012, 102, 158-167 DOI: 10.1016/j.bpj.2011.12.003


A Facile Synthesis Of Dynamic Supramolecular Aggregates Of Cucurbit[N]Uril (N=5-8) Capped With Gold Nanoparticles In Aqueous Media.
Lee TC, Scherman OA
Chemistry: A European Journal 2012, 18, 1628-1633 DOI: 10.1002/chem.201102675


Sonochemical Coating Of Cotton And Polyester Fabrics With "Antibacterial" Bsa And Casein Spheres.
Shimanovich U, Cavaco-Paulo A, Nitzan Y, Gedanken A
Chemistry: A European Journal 2012, 18, 365-369 DOI: 10.1002/chem.201100781


Facile Access To Versatile Fluorescent Carbon Dots Toward Light-Emitting Diodes
Guo X, Wang C-F, Yu Z-Y, Chen L, Chen S
Chemical Communications 2012, 48, 2692-2692 DOI: 10.1039/c2cc17769b


Inorganic Monoliths In Separation Science: A Review
Walsh Z, Walsh Z, Paull B, Paull B, Macka M
Analytica Chimica Acta 2012, 750, 28-47 DOI: 10.1016/j.aca.2012.04.029


Modulation Of The Multistate Folding Of Designed Tpr Proteins Through Intrinsic And Extrinsic Factors
Phillips JJ, Javadi Y, Millership C, Main ERG
Protein Science 2012, 21, 327-338 DOI: 10.1002/pro.2018


Halogen Activation Via Interactions With Environmental Ice And Snow In The Polar Lower Troposphere And Other Regions
Abbatt JPD, Thomas JL, Abrahamsson K, Boxe C, Granfors A, Jones AE, King MD, Saiz-Lopez A, Shepson PB, Sodeau J, Toohey DW, Toubin C, von Glasow R, Wren SN, Yang X
Atmospheric Chemistry and Physics 2012, 12, 6237-6271 DOI: 10.5194/acp-12-6237-2012


Synthesis, Purification, And Characterization Of Well-Defined All-Conjugated Diblock Copolymers Pf8Tbt- B -P3Ht
Sommer M, Sommer M, Komber H, Huettner S, Mulherin R, Kohn P, Greenham NC, Huck WTS, Huck WTS
Macromolecules 2012, 45, 4142-4151 DOI: 10.1021/ma300533k


On The Role Of Single Regiodefects And Polydispersity In Regioregular Poly(3-Hexylthiophene): Defect Distribution, Synthesis Of Defect-Free Chains, And A Simple Model For The Determination Of Crystallinity
Kohn P, Huettner S, Komber H, Senkovskyy V, Tkachov R, Kiriy A, Friend RH, Steiner U, Huck WTS, Huck WTS, Sommer JU, Sommer M, Sommer M
Journal of the American Chemical Society 2012, 134, 4790-4805 DOI: 10.1021/ja210871j


Microfluidic Platform For Combinatorial Synthesis In Picolitre Droplets
Theberge AB, Theberge AB, Mayot E, El Harrak A, Kleinschmidt F, Huck WTS, Huck WTS, Griffiths AD
Lab On a Chip: microfluidic and nanotechnologies for chemistry, biology, and bioengineering 2012, 12, 1320-1326 DOI: 10.1039/C2LC21019C


Investigation Of "On Water" Conditions Using A Biphasic Fluidic Platform
Mellouli S, Bousekkine L, Theberge AB, Huck WTS
Angewandte Chemie International Edition 2012, 51, 7981-7984 DOI: 10.1002/anie.201200575


Synthon Preferences In Cocrystals Of Cis-Carboxamides: Carboxylic Acids
Moragues-Bartolome AM, Jones W, Cruz-Cabeza AJ
CrystEngComm 2012, 14, 2552-2559 DOI: 10.1039/C2CE06241K


Switching Between Halogen- And Hydrogen-Bonding In Stoichiometric Variations Of A Cocrystal Of A Phosphine Oxide
Oh SY, Nickels CW, Garcia F, Jones W, Friscic T
CrystEngComm 2012, 14, 6110-6114 DOI: 10.1039/C2CE25653C


Mechanochemistry: Opportunities For New And Cleaner Synthesis
James SL, Adams CJ, Bolm C, Braga D, Collier P, Friscic T, Grepioni F, Harris KDM, Hyett G, Jones W, Krebs A, Mack J, Maini L, Orpen AG, Parkin IP, Shearouse WC, Steed JW, Waddell DC
Chemical Society Reviews 2012, 41, 413-447 DOI: 10.1039/C1CS15171A


Mechanochemical Synthesis Of Pyrazine: Dicarboxylic Acid Cocrystals And A Study Of Dissociation By Quantitative Phase Analysis
Arhangelskis M, Lloyd GO, Jones W
CrystEngComm 2012, 14, 5203-5208 DOI: 10.1039/C2CE25121C


New Opportunities In Crystal Engineering - The Role Of Atomic Force Microscopy In Studies Of Molecular Crystals
Chow EHH, Bucar D-K, Jones W
Chemical Communications 2012, 48, 9210-9226 DOI: 10.1039/C2CC32678G


Using Casein Protein For Microspheres' Synthesis, Encapsulation Drug And Textile Coatings
Shimanovich U, Kim S, Ribeiro A, Cavaco-Paulo A, Gedanken A
2012, , 141-158


The Immobilization Of Polyethylene Imine Nano And Microspheres On Glass Using High Intensity Ultrasound
Shimanovich U, Cavaco-Paulo A, Gedanken A
International Journal of Applied Ceramic Technology: ceramic product development and commercialization 2012, , - DOI: 10.1111/j.1744-7402.2012.02815.x


Graphene Oxide Microspheres Prepared By A Simple, One-Step Ultrasonication Method
Sametband M, Shimanovich U, Gedanken A
New Journal of Chemistry 2012, 36, 36-39 DOI: 10.1039/c1nj20738e


A Synthesis Of The Pseudopterosin A-F Aglycone
Cooksey JP, Kocieński PJ, Schmidt AW, Snaddon TN, Kilner CA
Synthesis: journal of synthetic organic chemistry 2012, 44, 2779-2785 DOI: 10.1055/s-0032-1316643


A Synthesis Of The Pseudopterosin A-F Aglycone
Cooksey JP, Kocieński PJ, Schmidt AW, Snaddon TN, Kilner CA
Synthesis: journal of synthetic organic chemistry 2012, 44, -


Optimization Of Sample-Chip Design For Stub-Matched Radio-Frequency Reflectometry Measurements
Hellmüller S, Pikulski M, Müller T, Küng B, Puebla-Hellmann G, Wallraff A, Beck M, Ensslin K, Ihn T
Applied Physics Letters 2012, 101, - DOI: 10.1063/1.4739248


Understanding The Multistate Set Process In Ge-Sb-Te-Based Phase-Change Memory
Skelton JM, Loke D, Loke D, Loke D, Lee TH, Elliott SR
Journal of Applied Physics 2012, 112, - DOI: 10.1063/1.4748961


Structural, Dynamical, And Electronic Properties Of Transition Metal-Doped Ge 2Sb 2Te 5 Phase-Change Materials Simulated By Ab Initio Molecular Dynamics
Skelton JM, Lee TH, Elliott SR
Applied Physics Letters 2012, 101, - DOI: 10.1063/1.4736577


Observing The Amorphous-To-Crystalline Phase Transition In Ge 2Sb 2Te 5 Non-Volatile Memory Materials From Ab Initio Molecular-Dynamics Simulations
Lee TH, Elliott SR
Physica Status Solidi B: Basic Solid State Physics 2012, 249, 1886-1889 DOI: 10.1002/pssb.201200382


Breaking The Speed Limits Of Phase-Change Memory
Loke D, Loke D, Loke D, Lee TH, Wang WJ, Shi LP, Zhao R, Yeo YC, Chong TC, Elliott SR
Science 2012, 336, 1566-1569 DOI: 10.1126/science.1221561


Optimized Vertical Carbon Nanotube Forests For Multiplex Surface-Enhanced Raman Scattering Detection
Goldberg-Oppenheimer P, Hutter T, Chen B, Robertson J, Hofmann S, Mahajan S
Journal of Physical Chemistry Letters 2012, 3, 3486-3492 DOI: 10.1021/jz301333r


Interfacial And Self-Assembly Properties Of Bolaamphiphilic Compounds Derived From A Multifunctional Oil.
Hutter T, Linder C, Heldman E, Grinberg S
Journal of Colloid and Interface Science 2012, 365, 53-62 DOI: 10.1016/j.jcis.2011.08.057


On Being Green: Can Flow Chemistry Help?
Ley SV
Chemical Record 2012, 12, 378-390 DOI: 10.1002/tcr.201100041


Erratum To: The Coming Age Of Azarcirachtins And Related Tetranortriterpinoids 5, 82
Hans EH, Hein DF, Schumatterer H, Ley SV, Morgan ED, Kraus W
Journal of Biopesticides 2012, 5, 170-


A Total Synthesis Of The Ammonium Ionophore, (-)-Enniatin B
Hu DX, Bielitza M, Koos P, Ley SV
Tetrahedron Letters 2012, 53, 4077-4079 DOI: 10.1016/j.tetlet.2012.05.110


A Total Synthesis Of The Ammonium Ionophore, (-)-Enniatin B
Hu DX, Bielitza M, Koos P, Ley SV
Tetrahedron Letters 2012, , -


Asymmetric Homogeneous Hydrogenation In Flow Using A Tube-In-Tube Reactor
Newton S, Ley SV, Arcé EC, Grainger DM
Advanced Synthesis and Catalysis 2012, 354, 1805-1812 DOI: 10.1002/adsc.201200073


Increased Endothelial Cell Selectivity Of Triazole-Bridged Dihalogenated A-Ring Analogues Of Combretastatin A-1
Beale TM, Bond PJ, Brenton JD, Charnock-Jones DS, Ley SV, Myers RM
Bioorganic and Medicinal Chemistry 2012, 20, 1749-1759 DOI: 10.1016/j.bmc.2012.01.010


The Lab Of The Future. The Importance Of Remote Monitoring And Control
Hopkin MD, Baxendale IR, Ley SV
Chimica Oggi 2012, 30, 24-26


Scale-Up Of Flow-Assisted Synthesis Of C 2-Symmetric Chiral Pybox Ligands
Battilocchio C, Baumann M, Baxendale IR, Biava M, Kitching MO, Ley SV, Martin RE, Ohnmacht SA, Tappin NDC
Synthesis: journal of synthetic organic chemistry 2012, , -


Scale-Up Of Flow-Assisted Synthesis Of C 2-Symmetric Chiral Pybox Ligands
Battilocchio C, Baumann M, Baxendale IR, Biava M, Kitching MO, Ley SV, Martin RE, Ohnmacht SA, Tappin NDC
Synthesis: journal of synthetic organic chemistry 2012, 44, 635-647


Continuous-Flow Processing Of Gaseous Ammonia Using A Teflon Af-2400 Tube-In-Tube Reactor: Synthesis Of Thioureas And In-Line Titrations
Browne D, O'Brien M, Koos P, Cranwell PB, Polyzos A, Ley SV
Synlett: accounts and rapid communications in synthetic organic chemistry 2012, 23, 1402-1406 DOI: 10.1055/s-0031-1290963


Continuous Stream Processing: A Prototype Magnetic Field Induced Flow Mixer
Koos P, Browne DL, Ley SV
Green Processing and Synthesis 2012, 1, 11-18 DOI: 10.1515/greenps-2011-0501


Scale-Up Of Flow-Assisted Synthesis Of C 2-Symmetric Chiral Pybox Ligands
Battilocchio C, Battilocchio C, Baumann M, Baxendale IR, Biava M, Kitching MO, Ley SV, Martin RE, Ohnmacht SA, Tappin NDC
Synthesis: journal of synthetic organic chemistry 2012, 44, 635-647 DOI: 10.1055/s-0031-1289676


A-Ring Dihalogenation Increases The Cellular Activity Of Combretastatin-Templated Tetrazoles
Beale TM, Allwood DM, Bender A, Bond PJ, Brenton JD, Charnock-Jones DS, Ley SV, Myers RM, Shearman JW, Temple J, Unger J, Watts CA, Xian J
ACS Medicinal Chemistry Letters 2012, 3, 177-181 DOI: 10.1021/ml200149g


Simultaneous Near Field Imaging Of Electric And Magnetic Field In Photonic Crystal Nanocavities
Vignolini S, Intonti F, Riboli F, Wiersma DS, Balet L, Li LH, Francardi M, Gerardino A, Fiore A, Gurioli M
Photonics and Nanostructures: fundamentals and applications 2012, 10, 251-255 DOI: 10.1016/j.photonics.2011.04.006


Reply To Roberts Et Al.: Reflectivity And Pointillist Structural Color On Land And In Water
Vignolini S, Steiner U, Glover BJ
Proceedings of the National Academy of Sciences of USA 2012, 109, E3388- DOI: 10.1073/pnas.1216727109


Post-Fabrication Control Of Evanescent Tunnelling In Photonic Crystal Molecules
Caselli N, Intonti F, Bianchi C, Riboli F, Vignolini S, Balet L, Li LH, Francardi M, Gerardino A, Fiore A, Gurioli M
Applied Physics Letters 2012, 101, - DOI: 10.1063/1.4767216


Low-Cost Approach For Broadband Enhancement Of Ultraviolet To Visible Light Downconversion In Fluorescent Media
Mupparapu R, Vynck K, Malfanti I, Vignolini S, Burresi M, Burresi M, Scudo P, Fusco R, Wiersma DS, Wiersma DS
2012, , 127-128 DOI: 10.1109/IPCon.2012.6358522


Biomimetic Layer-By-Layer Assembly Of Artificial Nacre.
Finnemore A, Cunha P, Shean T, Vignolini S, Guldin S, Oyen M, Steiner U
Nature Communications 2012, 3, 966- DOI: 10.1038/ncomms1970


Crystalline Gete-Based Phase-Change Alloys: Disorder In Order
Krbal M, Kolobov AV, Fons P, Tominaga J, Elliott SR, Hegedus J, Guissani A, Perumal K, Calarco R, Matsunaga T, Yamada N, Nitta K, Uruga T
Physical Review B: Condensed Matter and Materials Physics 2012, 86, - DOI: 10.1103/PhysRevB.86.045212


Ab Initio Study Of Cu Diffusion In α-Cristobalite
Zelený M, Hegedüs J, Foster AS, Foster AS, Drabold DA, Elliott SR, Nieminen RM
New Journal of Physics 2012, 14, - DOI: 10.1088/1367-2630/14/11/113029


Formation Of Spherical And Non-Spherical Eutectic Gallium-Indium Liquid-Metal Microdroplets In Microfluidic Channels At Room Temperature
Hutter T, Bauer WAC, Elliott SR, Huck WTS, Huck WTS
Advanced Functional Materials 2012, 22, 2624-2631 DOI: 10.1002/adfm.201200324


Exact Spin-Spin Correlation Function For The Zero-Temperature Random-Field Ising Model
Handford TP, Perez-Reche FJ, Taraskin SN
Journal of Statistical Mechanics: Theory and Experiment 2012, 2012, - DOI: 10.1088/1742-5468/2012/01/P01001


Exact Spin-Spin Correlation Function For The Zero-Temperature Random-Field Ising Model
Handford TP, Perez-Reche FJ, Taraskin SN
Journal of Statistical Mechanics: Theory and Experiment 2012, , - DOI: 10.1088/1742-5468/2012/01/P01001


Coverage-Dependent Structural Evolution In The Interaction Of No 2 With Au{111}
Zhang T, Zhang T, Sacchi M, King DA, King DA, Driver SM
The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces 2012, 116, 5637-5645 DOI: 10.1021/jp2097586


Protein Folding: Adding A Nucleus To Guide Helix Docking Reduces Landscape Roughness
Wensley BG, Wensley BG, Kwa LG, Kwa LG, Shammas SL, Rogers JM, Clarke J
Journal of Molecular Biology 2012, 423, 273-283 DOI: 10.1016/j.jmb.2012.08.003


Improved Free-Energy Interpolation Scheme For Obtaining Gas-Phase Reaction Rates From Ring-Polymer Molecular Dynamics
Stecher T, Althorpe SC
Molecular Physics: an international journal in the field of chemical physics 2012, 110, 875-883 DOI: 10.1080/00268976.2012.666574


The Structures Of 1-Bromoheptane And 1-Bromononane Monolayers Adsorbed On The Surface Of Graphite
Sun C, Clarke SM, Brewer A, Li B, Parker JE, Demmel F
Molecular Physics: an international journal in the field of chemical physics 2012, 110, 217-225 DOI: 10.1080/00268976.2011.640290


Neutron Reflection At The Calcite-Liquid Interface
Stocker IN, Miller KL, Lee SY, Welbourn RJL, Mannion AR, Collins IR, Webb KJ, Wildes A, Kinane CJ, Clarke SM
Progress in Colloid and Polymer Science 2012, 139, 91-99 DOI: 10.1007/978-3-642-28974-3_16


Diffraction From Physisorbed Layers
Arnold T, Clarke SM
Current Opinion in Colloid and Interface Science 2012, 17, 23-32 DOI: 10.1016/j.cocis.2011.11.003


Diffraction From Physisorbed Layers
Arnold T, Clarke SM
Current Opinion in Colloid and Interface Science 2012, , -


Benzylammonium Hexanoate
Wood MH, Clarke SM
Acta Crystallographica Section E: Structure Reports Online 2012, 68, o3004- DOI: 10.1107/S1600536812039931


(S)-(-)-1-Phenylethanaminium Hexanoate
Wood MH, Clarke SM
Acta Crystallographica Section E: Structure Reports Online 2012, 68, o3335- DOI: 10.1107/S1600536812045746


Isostructural Organic Binary-Host Frameworks With Tuneable And Diversely Decorated Inclusion Cavities
Galcera J, Galcera J, Friščić T, Hejczyk KE, Fábián L, Clarke SM, Day GM, Molins E, Jones W
CrystEngComm 2012, 14, 7898-7906 DOI: 10.1039/C2CE25550B


The Phase Of Iron Catalyst Nanoparticles During Carbon Nanotube Growth
Wirth CT, Bayer BC, Gamalski AD, Esconjauregui S, Weatherup RS, Ducati C, Baehtz C, Robertson J, Hofmann S
Chemistry of Materials 2012, 24, 4633-4640 DOI: 10.1021/cm301402g


The Parameter Space Of Graphene Chemical Vapor Deposition On Polycrystalline Cu
Kidambi PR, Ducati C, Dlubak B, Gardiner D, Weatherup RS, Martin MB, Martin MB, Seneor P, Seneor P, Coles H, Hofmann S
The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces 2012, 116, 22492-22501 DOI: 10.1021/jp303597m


Substrate-Assisted Nucleation Of Ultra-Thin Dielectric Layers On Graphene By Atomic Layer Deposition
Dlubak B, Kidambi PR, Weatherup RS, Hofmann S, Robertson J
Applied Physics Letters 2012, 100, - DOI: 10.1063/1.4707376


The Evolution Of Immobilized Reagents And Their Application In Flow Chemistry For The Synthesis Of Natural Products And Pharmaceutical Compounds
Myers RM, Roper KA, Baxendale IR, Ley SV
2012, , 359-393 DOI: 10.1002/9781118342886.ch11


Concluding Remarks
Lynden-Bell RM
Faraday Discussions 2012, 154, 465-471 DOI: 10.1039/c1fd00108f


Adsorption Geometry Determines Catalytic Selectivity In Highly Chemoselective Hydrogenation Of Crotonaldehyde On Ag(111)
Brandt K, Brandt K, Chiu ME, Chiu ME, Watson DJ, Watson DJ, Tikhov MS, Lambert RM, Lambert RM
The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces 2012, 116, 4605-4611 DOI: 10.1021/jp208831h


Atmospheric Chemistry And Physics In The Atmosphere Of A Developed Megacity (London): An Overview Of The Repartee Experiment And Its Conclusions
Harrison RM, Dall'Osto M, Beddows DCS, Thorpe AJ, Bloss WJ, Allan JD, Coe H, Dorsey JR, Gallagher M, Martin C, Whitehead J, Williams PI, Jones RL, Langridge JM, Benton AK, Ball SM, Langford B, Hewitt CN, Davison B, Martin D, Petersson KF, Henshaw SJ, White IR, Shallcross DE, Barlow JF, Dunbar T, Davies F, Nemitz E, Phillips GJ, Helfter C, Di Marco CF, Smith S
Atmospheric Chemistry and Physics 2012, 12, 3065-3114 DOI: 10.5194/acp-12-3065-2012


Electrochemical Sensing Of Volcanic Gases
Roberts TJ, Roberts TJ, Braban CF, Braban CF, Oppenheimer C, Oppenheimer C, Oppenheimer C, Martin RS, Freshwater RA, Dawson DH, Griffiths PT, Cox RA, Saffell JR, Jones RL
Chemical Geology 2012, 332-333, 74-91 DOI: 10.1016/j.chemgeo.2012.08.027


Probability Based Herg Blocker Classifiers
Wang Z, Mussa HY, Lowe R, Glen RC, Yan A
Molecular Informatics 2012, 31, 679-685 DOI: 10.1002/minf.201200011


Smoothing Of The Gb1 Hairpin Folding Landscape By Interfacial Confinement
Bhattacharya A, Best RB, Mittal J
Biophysical Journal 2012, 103, 596-600 DOI: 10.1016/j.bpj.2012.07.005


Peptide Chain Dynamics In Light And Heavy Water: Zooming In On Internal Friction
Schulz JCF, Schmidt L, Best RB, Dzubiella J, Dzubiella J, Netz RR
Journal of the American Chemical Society 2012, 134, 6273-6279 DOI: 10.1021/ja211494h


Optimization Of The Additive Charmm All-Atom Protein Force Field Targeting Improved Sampling Of The Backbone φ, ψ And Side-Chain χ 1 And χ 2 Dihedral Angles
Best RB, Zhu X, Shim J, Lopes PEM, Mittal J, Feig M, MacKerell AD
Journal of Chemical Theory and Computation 2012, 8, 3257-3273 DOI: 10.1021/ct300400x


Inclusion Of Many-Body Effects In The Additive Charmm Protein Cmap Potential Results In Enhanced Cooperativity Of α-Helix And β-Hairpin Formation
Best RB, Mittal J, Feig M, MacKerell AD
Biophysical Journal 2012, 103, 1045-1051 DOI: 10.1016/j.bpj.2012.07.042


Force-Field Dependence Of Chignolin Folding And Misfolding: Comparison With Experiment And Redesign
Kührová P, De Simone A, Otyepka M, Best RB
Biophysical Journal 2012, 102, 1897-1906 DOI: 10.1016/j.bpj.2012.03.024


Atomistic Molecular Simulations Of Protein Folding
Best RB
Current Opinion in Structural Biology 2012, 22, 52-61 DOI: 10.1016/j.sbi.2011.12.001


Fully Automated Sequential Solid Phase Approach Towards Viral Rna-Nucleopeptides
van Delft P, Meeuwenoord NJ, Overkleeft HS, van der Marel GA, Filippov DV, others
2012, 48, 8093-8095


Lectures On Molecular- And Nano-Scale Fluctuations In Water
Chandler D, Varilly P
2012, , - DOI: 10.3254/978-1-61499-071-0-75


Facially-Selective Thymine-Thymine Photodimerization In Ttt Triads.
Neelakandan PP, Pan Z, Hariharan M, Lewis FD
Photochemical and Photobiological Sciences 2012, 11, 889-892 DOI: 10.1039/c2pp25089f


Electronic Interactions In Helical Stacked Arrays Of The Modified Dna Base Pyrrolocytosine.
Neelakandan PP, McCullagh M, Schatz GC, Lewis FD
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2012, 116, 5199-5204 DOI: 10.1021/jp302385c


The Influence Of Water And Metal Ions On The Transport Properties Of Trihexyl(Tetradecyl)Phosphonium Chloride
Bayley PM, Novak J, Khoo T, Britton MM, Howlett PC, MacFarlane DR, Forsyth M
Australian Journal of Chemistry: an international journal for chemical science 2012, 65, 1542-1547 DOI: 10.1071/CH12332


Corrigendum: The Biopax Community Standard For Pathway Data Sharing.
Demir E, Cary MP, Paley S, Fukuda K, Lemer C, Vastrik I, Wu G, D'Eustachio P, Schaefer C, Luciano J, Schacherer F, Martinez-Flores I, Hu Z, Jimenez-Jacinto V, Joshi-Tope G, Kandasamy K, Lopez-Fuentes AC, Mi H, Pichler E, Rodchenkov I, Splendiani A, Tkachev S, Zucker J, Gopinath G, Rajasimha H, Ramakrishnan R, Shah I, Syed M, Anwar N, Babur O, Blinov M, Brauner E, Corwin D, Donaldson S, Gibbons F, Goldberg R, Hornbeck P, Luna A, Murray-Rust P, Neumann E, Reubenacker O, Samwald M, van Iersel M, Wimalaratne S, Allen K, Braun B, Whirl-Carrillo M, Cheung KH, Dahlquist K, Finney A, Gillespie M, Glass E, Gong L, Haw R, Honig M, Hubaut O, Kane D, Krupa S, Kutmon M, Leonard J, Marks D, Merberg D, Petri V, Pico A, Ravenscroft D, Ren L, Shah N, Sunshine M, Tang R, Whaley R, Letovksy S, Buetow KH, Rzhetsky A, Schachter V, Sobral BS, Dogrusoz U, McWeeney S, Aladjem M, Birney E, Collado-Vides J, Goto S, Hucka M, Le Novère N, Maltsev N, Pandey A, Thomas P, Wingender E, Karp PD, Sander C, Bader GD
Nature Biotechnology 2012, 30, 365- DOI: 10.1038/nbt0412-365c


An E-Science Data Infrastructure For Simulations Within Grid Computing Environment: Methods, Approaches And Practice
Yang X, Dove MT, Bruin RP, Walkingshaw A, Sinclair R, Wilson DJ, Murray-Rust P
Concurrency and Computation: Practice and Experience 2012, , -


Pair Distribution Function-Derived Mechanism Of A Single-Crystal To Disordered To Single-Crystal Transformation In A Hemilabile Metal-Organic Framework
Allan PK, Chapman KW, Chupas PJ, Hriljac JA, Renouf CL, Lucas TCA, Morris RE
Chemical Science 2012, 3, 2559-2564 DOI: 10.1039/c2sc20261a


Metal-Organic Frameworks In Biomedicine
Horcajada P, Gref R, Baati T, Allan PK, Maurin G, Couvreur P, Férey G, Morris RE, Serre C
Chemical Reviews 2012, 112, 1232-1268 DOI: 10.1021/cr200256v


Minor Pseudopilin Self-Assembly Primes Type Ii Secretion Pseudopilus Elongation
Cisneros DA, Cisneros DA, Bond PJ, Pugsley AP, Pugsley AP, Campos M, Campos M, Campos M, Francetic O, Francetic O
The EMBO Journal 2012, 31, 1041-1053 DOI: 10.1038/emboj.2011.454


Structural Basis For Efficient Chromophore Communication And Energy Transfer In A Constructed Didomain Protein Scaffold
Arpino JAJ, Czapinska H, Czapinska H, Piasecka A, Piasecka A, Edwards WR, Barker P, Gajda MJ, Gajda MJ, Bochtler M, Bochtler M, Bochtler M, Jones DD
Journal of the American Chemical Society 2012, 134, 13632-13640 DOI: 10.1021/ja301987h


Continued Surprises In The Cytochrome C Biogenesis Story
Sawyer EB, Barker PD
Protein & Cell 2012, 3, 405-409 DOI: 10.1007/s13238-012-2912-x


Using Density Functional Theory To Interpret The Infrared Spectra Of Flexible Cyclic Phosphazenes
King AK, Plant DF, Golding P, Lawson MA, Davies PB
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 2012, 116, 2080-2088 DOI: 10.1021/jp209504h


Applications Of Quantum Cascade Lasers In Plasma Diagnostics: A Review
Röpcke J, Davies PB, Lang N, Rousseau A, Welzel S
Journal of Physics D: Applied Physics 2012, 45, - DOI: 10.1088/0022-3727/45/42/423001


Sum Frequency Generation Spectrum Of A Self-Assembled Monolayer Containing Two Different Methyl Group Orientations
Kett PJN, Kett PJN, Casford MTL, Davies PB
Journal of Physical Chemistry Letters 2012, 3, 3276-3280 DOI: 10.1021/jz301363k


Properties Of Strong Off-Shore Borneo Vortices: A Composite Analysis Of Flow Pattern And Composition As Captured By Era-Interim
Braesicke P, See Hai O, Abu Samah A
Atmospheric Science Letters 2012, 13, 128-132 DOI: 10.1002/asl.372


Observations Of Stratosphere-Troposphere Coupling During Major Solar Eclipses From Formosat-3/Cosmic Constellation
Wang KY, Liu CH, Lee LC, Braesicke P
Space Science Reviews 2012, 168, 261-282 DOI: 10.1007/s11214-011-9829-1


Climate Change Projections And Stratosphere-Troposphere Interaction
Scaife AA, Spangehl T, Fereday DR, Cubasch U, Langematz U, Akiyoshi H, Bekki S, Braesicke P, Butchart N, Chipperfield MP, Gettelman A, Hardiman SC, Michou M, Rozanov E, Shepherd TG
Climate Dynamics: observational, theoretical and computational research on the climate system 2012, 38, 2089-2097 DOI: 10.1007/s00382-011-1080-7


The Silicides M 4Si 4 With M = Na, K, Rb, Cs, And Ba 2Si 4 - Nmr Spectroscopy And Quantum Mechanical Calculations
Goebel T, Ormeci A, Pecher O, Pecher O, Haarmann F
Zeitschrift fuer Anorganische und Allgemeine Chemie 2012, 638, 1437-1445 DOI: 10.1002/zaac.201200198


Triply Triggered Doxorubicin Release From Supramolecular Nanocontainers
Loh XJ, Del Barrio J, Toh PPC, Lee TC, Jiao D, Rauwald U, Appel EA, Scherman OA
Biomacromolecules 2012, 13, 84-91 DOI: 10.1021/bm201588m


Triggered Insulin Release Studies Of Triply Responsive Supramolecular Micelles
Loh XJ, Tsai MH, Barrio JD, Appel EA, Lee TC, Scherman OA
Polymer Chemistry 2012, 3, 3180-3188 DOI: 10.1039/C2PY20380D


Sustained Release Of Proteins From High Water Content Supramolecular Polymer Hydrogels
Appel EA, Loh XJ, Jones ST, Dreiss CA, Scherman OA
Biomaterials 2012, 33, 4646-4652 DOI: 10.1016/j.biomaterials.2012.02.030


Simple Composite Dipole Model For The Optical Modes Of Strongly-Coupled Plasmonic Nanoparticle Aggregates
Taylor RW, Esteban R, Mahajan S, Coulston R, Scherman OA, Aizpurua J, Baumberg JJ
The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces 2012, 116, 25044-25051 DOI: 10.1021/jp308986c


Metastable Single-Chain Polymer Nanoparticles Prepared By Dynamic Cross-Linking With Nor-Seco-Cucurbit[10]Uril
Appel EA, Barrio JD, Dyson J, Isaacs L, Scherman OA
Chemical Science 2012, 3, 2278-2281 DOI: 10.1039/C2SC20285A


Isolation Of Cucurbit[N]Uril Homologues With Imidazolium Salts In A Recyclable Manner
Jiao D, Scherman OA
Green Chemistry 2012, 14, 2445-2449 DOI: 10.1039/C2GC35283D


High Molecular Weight Polyacrylamides By Atom Transfer Radical Polymerization: Enabling Advancements In Water-Based Applications
Appel EA, Del Barrio J, Loh XJ, Dyson J, Scherman OA
Journal of Polymer Science Part A: Polymer Chemistry 2012, 50, 181-186 DOI: 10.1002/pola.25041


Dynamic Supramolecular Polymers
Appel EA, Rauwald U, Scherman OA
2012, 6, 587-628 DOI: 10.1016/B978-0-444-53349-4.00174-6


A Facile Synthesis Of Dynamic Supramolecular Aggregates Of Cucurbit[N]Uril (N=5-8) Capped With Gold Nanoparticles In Aqueous Media
Lee TC, Scherman OA
Chemistry: A European Journal 2012, 18, 1628-1633 DOI: 10.1002/chem.201102675


Ball-Of-Yarn Conformation Of A Linear Gradient Copolymer In A Homopolymer Melt
Tito NB, Milner ST, Lipson JEG
Macromolecules 2012, 45, 7607-7620 DOI: 10.1021/ma3011558


In Situ Nmr Of Lithium Ion Batteries: Bulk Susceptibility Effects And Practical Considerations
Trease NM, Zhou L, Zhou L, Chang HJ, Zhu BY, Zhu BY, Grey CP, Grey CP
Solid State Nuclear Magnetic Resonance 2012, 42, 62-70 DOI: 10.1016/j.ssnmr.2012.01.004


7Li Mri Of Li Batteries Reveals Location Of Microstructural Lithium
Chandrashekar S, Chandrashekar S, Trease NM, Chang HJ, Du LS, Grey CP, Grey CP, Jerschow A
Nature Materials 2012, 11, 311-315 DOI: 10.1038/nmat3246


Potential Climatic Transitions With Profound Impact On Europe
Levermann A, Bamber JL, Drijfhout S, Ganopolski A, Haeberli W, Harris NRP, Huss M, Krueger K, Lenton TM, Lindsay RW, Notz D, Wadhams P, Weber S
2012, 110, 845-878 DOI: 10.1007/s10584-011-0126-5


Transport Of Short-Lived Species Into The Tropical Tropopause Layer
Ashfold MJ, Harris NRP, Atlas EL, Manning AJ, Pyle JA
Atmospheric Chemistry and Physics 2012, 12, 6309-6322 DOI: 10.5194/acp-12-6309-2012


Modelling Future Changes To The Stratospheric Source Gas Injection Of Biogenic Bromocarbons
Hossaini R, Chipperfield MP, Dhomse S, Ordóñez C, Saiz-Lopez A, Abraham NL, Abraham NL, Archibald A, Archibald A, Braesicke P, Braesicke P, Telford P, Telford P, Warwick N, Warwick N, Yang X, Yang X, Pyle J, Pyle J
Geophysical Research Letters 2012, 39, - DOI: 10.1029/2012GL053401


Insights In The (Un)Structural Organization Of Bacillus Pasteurii Ureg, An Intrinsically Disordered Gtpase Enzyme
Zambelli B, Cremades N, Neyroz P, Turano P, Turano P, Uversky VN, Uversky VN, Ciurli S, Ciurli S
Molecular Biosystems 2012, 8, 220-228 DOI: 10.1039/c1mb05227f


Noncovalent Interactions In Acid-Porphyrin Complexes
Webb MJ, Bampos N
Chemical Science 2012, 3, 2351-2366 DOI: 10.1039/C2SC20271A


Routine Microsecond Molecular Dynamics Simulations With Amber On Gpus. 1. Generalized Born
Götz AW, Williamson MJ, Williamson MJ, Xu D, Xu D, Poole D, Le Grand S, Walker RC, Walker RC
Journal of Chemical Theory and Computation 2012, 8, 1542-1555 DOI: 10.1021/ct200909j


Sequence-Based Prediction Of Protein Solubility
Agostini F, Vendruscolo M, Tartaglia GG
Journal of Molecular Biology 2012, 421, 237-241 DOI: 10.1016/j.jmb.2011.12.005


Proteome Folding And Aggregation
Vendruscolo M
Current Opinion in Structural Biology 2012, 22, 138-143 DOI: 10.1016/j.sbi.2012.01.005


From Macroscopic Measurements To Microscopic Mechanisms Of Protein Aggregation
Cohen SIA, Cohen SIA, Vendruscolo M, Dobson CM, Knowles TPJ
Journal of Molecular Biology 2012, 421, 160-171 DOI: 10.1016/j.jmb.2012.02.031


Fibrillogenic Propensity Of The Groel Apical Domain: A Janus-Faced Minichaperone
Chen J, Yagi H, Sormanni P, Vendruscolo M, Makabe K, Nakamura T, Goto Y, Kuwajima K
FEBS Letters 2012, , -


Fibrillogenic Propensity Of The Groel Apical Domain: A Janus-Faced Minichaperone
Chen J, Yagi H, Sormanni P, Vendruscolo M, Makabe K, Makabe K, Nakamura T, Nakamura T, Goto Y, Kuwajima K, Kuwajima K
FEBS Letters 2012, 586, 1120-1127 DOI: 10.1016/j.febslet.2012.03.019


Determination Of Structural Fluctuations Of Proteins From Structure-Based Calculations Of Residual Dipolar Couplings
Montalvao RW, De Simone A, De Simone A, Vendruscolo M
Journal of Biomolecular NMR 2012, 53, 281-292 DOI: 10.1007/s10858-012-9644-3


Blind Testing Of Routine, Fully Automated Determination Of Protein Structures From Nmr Data
Rosato A, Rosato A, Aramini JM, Arrowsmith C, Bagaria A, Bagaria A, Baker D, Cavalli A, Doreleijers JF, Eletsky A, Giachetti A, Guerry P, Gutmanas A, Güntert P, Güntert P, He Y, Herrmann T, Huang YJ, Jaravine V, Jaravine V, Jonker HRA, Jonker HRA, Kennedy MA, Lange OF, Liu G, Malliavin TE, Mani R, Mao B, Montelione GT, Nilges M, Rossi P, Van Der Schot G, Schwalbe H, Schwalbe H, Szyperski TA, Vendruscolo M, Vernon R, Vranken WF, Vranken WF, De Vries S, De Vries S, Vuister GW, Vuister GW, Wu B, Yang Y, Bonvin AMJJ
Structure 2012, 20, 227-236 DOI: 10.1016/j.str.2012.01.002


Anti-Oligomer Monoclonal Antibodies Reveal That Protein Aggregation Modulates Generalized Physiological And Pathological Disturbances
Tayebi M, Vendruscolo M, David M
Prion 2012, 6, 77-78


1H, 13C And 15N Resonance Assignments Of Human Muscle Acylphosphatase
Fusco G, De Simone A, Hsu STD, Bemporad F, Vendruscolo M, Chiti F, Dobson CM
Biomolecular NMR Assignments 2012, 6, 27-29 DOI: 10.1007/s12104-011-9318-1


Protein Structure Validation Using Side-Chain Chemical Shifts.
Sahakyan AB, Cavalli A, Vranken WF, Vendruscolo M
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2012, 116, 4754-4759 DOI: 10.1021/jp2122054


The Silica-Water Interface: How The Silanols Determine The Surface Acidity And Modulate The Water Properties
Sulpizi M, Gaigeot MP, Gaigeot MP, Sprik M
Journal of Chemical Theory and Computation 2012, 8, 1037-1047 DOI: 10.1021/ct2007154


Free Energies Of Absorption Of Alkali Ions Onto Beidellite And Montmorillonite Surfaces From Constrained Molecular Dynamics Simulations
Suter JL, Sprik M, Boek ES
Geochimica et Cosmochimica Acta 2012, 91, 109-119 DOI: 10.1016/j.gca.2012.04.060


Absolute Acidity Of Clay Edge Sites From Ab-Initio Simulations
Tazi S, Rotenberg B, Salanne M, Sprik M, Sulpizi M
Geochimica et Cosmochimica Acta 2012, 94, 1-11 DOI: 10.1016/j.gca.2012.07.010


Hole Localization And Thermochemistry Of Oxidative Dehydrogenation Of Aqueous Rutile Tio 2(110)
Cheng J, Cheng J, Cheng J, Sulpizi M, Vandevondele J, Sprik M
ChemCatChem 2012, 4, 636-640 DOI: 10.1002/cctc.201100498


Aqueous Redox Chemistry And The Electronic Band Structure Of Liquid Water
Adriaanse C, Cheng J, Chau V, Chau V, Sulpizi M, Sulpizi M, Vandevondele J, Vandevondele J, Sprik M
Journal of Physical Chemistry Letters 2012, 3, 3411-3415 DOI: 10.1021/jz3015293


Megacity Ozone Air Quality Under Four Alternative Future Scenarios
Butler TM, Stock ZS, Russo MR, van der Gon HACD, Lawrence MG
Atmospheric Chemistry and Physics 2012, 12, 4413-4428 DOI: 10.5194/acp-12-4413-2012


Tropical Convective Transport And The Walker Circulation
Hosking JS, Russo MR, Braesicke P, Pyle JA
Atmospheric Chemistry and Physics 2012, 12, 9791-9797 DOI: 10.5194/acp-12-9791-2012


Small-Molecule-Induced Dna Damage Identifies Alternative Dna Structures In Human Genes.
Rodriguez R, Miller KM, Forment JV, Bradshaw CR, Nikan M, Britton S, Oelschlaegel T, Xhemalce B, Balasubramanian S, Jackson SP
Nature Chemical Biology 2012, 8, 301-310 DOI: 10.1038/nchembio.780


Small-Molecule-Induced Dna Damage Identifies Alternative Dna Structures In Human Genes
Rodriguez R, Miller KM, Forment JV, Bradshaw CR, Nikan M, Britton S, Oelschlaegel T, Xhemalce B, Balasubramanian S, Jackson SP
Nature Chemical Biology 2012, , -


Pathway Complexity In Supramolecular Polymerization
Korevaar PA, Korevaar PA, George SJ, Markvoort AJ, Markvoort AJ, Smulders MMJ, Smulders MMJ, Hilbers PAJ, Hilbers PAJ, Schenning APHJ, De Greef TFA, De Greef TFA, De Greef TFA, Meijer EW, Meijer EW
Nature 2012, 481, 492-496 DOI: 10.1038/nature10720


Stereoselective Palladium-Catalyzed Functionalization Of Homoallylic Alcohols: A Convenient Synthesis Of Di- And Trisubstituted Isoxazolidines And β-Amino-δ-Hydroxy Esters.
Malkov AV, Barłóg M, Miller-Potucká L, Kabeshov MA, Farrugia LJ, Kočovský P
Chemistry: A European Journal 2012, 18, 6873-6884 DOI: 10.1002/chem.201102716


A Green Approach To Fenton Chemistry: Mono-Hydroxylation Of Salicylic Acid In Aqueous Medium By The Electrogeneration Of Fenton'S Reagent
Panchompoo J, Aldous L, Kabeshov M, Pilgrim BS, Donohoe TJ, Compton RG
New Journal of Chemistry 2012, 36, 1265-1272 DOI: 10.1039/c2nj21007j


Preparation Of Fluoroolefins
Küehnel MF, Lentz D
2012, , 315-333 DOI: 10.1002/9781118409466.ch50


Seasonal Differences Of Urban Organic Aerosol Composition An Ultra-High Resolution Mass Spectrometry Study
Rincón AG, Calvo AI, Calvo AI, Dietzel M, Kalberer M
Environmental Chemistry 2012, 9, 298-319 DOI: 10.1071/EN12016


Development Of A Sensitive Long Path Absorption Photometer To Quantify Peroxides In Aerosol Particles (Peroxide-Lopap)
Mertes P, Pfaffenberger L, Dommen J, Kalberer M, Baltensperger U
Atmospheric Measurement Techniques 2012, 5, 2339-2348 DOI: 10.5194/amt-5-2339-2012


Hygroscopic Growth And Cloud Activation Of Pollen: A Laboratory And Modelling Study
Griffiths PT, Borlace JS, Gallimore PJ, Kalberer M, Herzog M, Pope FD
Atmospheric Science Letters 2012, 13, 289-295 DOI: 10.1002/asl.397


Stratospheric Aerosol Particles And Solar-Radiation Management
Pope FD, Pope FD, Braesicke P, Grainger RG, Kalberer M, Watson IM, Davidson PJ, Cox RA
Nature Climate Change 2012, 2, 713-719 DOI: 10.1038/nclimate1528


The Joint Airborne Iasi Validation Experiment: An Evaluation Of Instrument And Algorithms
Newman SM, Larar AM, Smith WL, Smith WL, Ptashnik IV, Jones RL, Mead MI, Revercomb H, Tobin DC, Taylor JK, Taylor JP
Journal of Quantitative Spectroscopy and Radiative Transfer 2012, 113, 1372-1390 DOI: 10.1016/j.jqsrt.2012.02.030


The Joint Airborne Iasi Validation Experiment: An Evaluation Of Instrument And Algorithms
Newman SM, Larar AM, Smith WL, Ptashnik IV, Jones RL, Mead MI, Revercomb H, Tobin DC, Taylor JK, Taylor JP
Journal of Quantitative Spectroscopy and Radiative Transfer 2012, 113, 1372-1390


The Joint Airborne Iasi Validation Experiment: An Evaluation Of Instrument And Algorithms
Newman SM, Larar AM, Smith WL, Ptashnik IV, Jones RL, Mead MI, Revercomb H, Tobin DC, Taylor JK, Taylor JP
Journal of Quantitative Spectroscopy and Radiative Transfer 2012, , -


Experimental Approaches To Identify Cellular G-Quadruplex Structures And Functions
Di Antonio M, Rodriguez R, Balasubramanian S, Balasubramanian S
Methods 2012, 57, 84-92 DOI: 10.1016/j.ymeth.2012.01.008


Quantification Of Chemical And Physical Processes Influencing Ozone During Long-Range Transport Using A Trajectory Ensemble
Cain M, Methven J, Highwood EJ
Atmospheric Chemistry and Physics 2012, 12, 7015-7039 DOI: 10.5194/acp-12-7015-2012


Efficient Simulation Of Explicitly Solvated Proteins In The Well-Tempered Ensemble
Deighan M, Bonomi M, Bonomi M, Pfaendtner J
Journal of Chemical Theory and Computation 2012, 8, 2189-2192 DOI: 10.1021/ct300297t


Covalent α-Synuclein Dimers: Chemico-Physical And Aggregation Properties.
Pivato M, De Franceschi G, Tosatto L, Frare E, Kumar D, Aioanei D, Brucale M, Tessari I, Bisaglia M, Samori B, de Laureto PP, Bubacco L
PLoS One 2012, 7, e50027- DOI: 10.1371/journal.pone.0050027


The Aggregation And Neurotoxicity Of Tdp-43 And Its Als-Associated 25 Kda Fragment Are Differentially Affected By Molecular Chaperones In Drosophila.
Gregory JM, Barros TP, Meehan S, Dobson CM, Luheshi LM
PLoS One 2012, 7, e31899- DOI: 10.1371/journal.pone.0031899


Cansar: An Integrated Cancer Public Translational Research And Drug Discovery Resource
Halling-Brown MD, Halling-Brown MD, Bulusu KC, Patel M, Tym JE, Al-Lazikani B
Nucleic Acids Research 2012, 40, D947-D956 DOI: 10.1093/nar/gkr881


Cansar: An Integrated Cancer Public Translational Research And Drug Discovery Resource.
Halling-Brown MD, Bulusu KC, Patel M, Tym JE, Al-Lazikani B
Nucleic Acids Research 2012, 40, D947-D956 DOI: 10.1093/nar/gkr881


Erratum: Anion-Induced Reconstitution Of A Self-Assembling System To Express A Chloride-Binding Co 10L 15 Pentagonal Prism
Riddell IA, Smulders MMJ, Clegg JK, Hristova YR, Breiner B, Thoburn JD, Nitschke JR
Nature Chemistry 2012, 4, 860- DOI: 10.1038/nchem.1456


Supramolecular Control Over Diels-Alder Reactivity By Encapsulation And Competitive Displacement
Smulders MMJ, Nitschke JR
Chemical Science 2012, 3, 785-788 DOI: 10.1039/C1SC00847A


Mechanism Of Amination Of β-Keto Esters By Azadicarboxylates Catalyzed By An Axially Chiral Guanidine: Acyclic Keto Esters React Through An E Enolate
Simón L, Goodman JM
Journal of the American Chemical Society 2012, 134, 16869-16876 DOI: 10.1021/ja307712y


Hydrogen-Bond Stabilization In Oxyanion Holes: Grand Jete To Three Dimensions
Simon L, Goodman JM
Organic and Biomolecular Chemistry 2012, 10, 1905-1913 DOI: 10.1039/C2OB06717J


Corrigendum To "1,3-Dipolar Cycloaddition Of Nitrones With Phenylvinyl Sulfone. An Experimental And Theoretical Study" [Tetrahedron: Asymmetry (2012) 76-85] (Doi:10.1016/J.Tetasy.2012.01.006)
Flores M, García P, Garrido NM, Nieto CT, Basabe P, Marcos IS, Sanz-González F, Goodman JM, Díez D
Tetrahedron-Asymmetry 2012, , -


1,3-Dipolar Cycloaddition Of Nitrones With Phenylvinyl Sulfone. An Experimental And Theoretical Study
Flores M, García P, Garrido NM, Nieto CT, Basabe P, Marcos IS, Sanz-González F, Goodman JM, Díez D
Tetrahedron-Asymmetry 2012, , -


Ukrmol: A Low-Energy Electron-And Positron-Molecule Scattering Suite
Carr JM, Galiatsatos PG, Gorfinkiel JD, Harvey AG, Lysaght MA, Madden D, Mašín Z, Plummer M, Tennyson J, Varambhia HN
European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics 2012, 66, -


Templated Dynamic Synthesis Of A [3]Catenane
Cougnon FBL, Jenkins NA, Pantoş GD, Pantoş GD, Sanders JKM
Angewandte Chemie International Edition 2012, 51, 1443-1447 DOI: 10.1002/anie.201106885


Template-Directed Synthesis Of Multi-Component Organic Cages In Water
Stefankiewicz AR, Sambrook MR, Sanders JKM
Chemical Science 2012, 3, 2326-2329 DOI: 10.1039/C2SC20347B


Dynamic Combinatorial Libraries For The Recognition Of Heavy Metal Ions
Klein JM, Saggiomo V, Reck L, Luning U, Sanders JKM
Organic and Biomolecular Chemistry 2012, 10, 60-66 DOI: 10.1039/C1OB05976A


Thermodynamics Of Supramolecular Naphthalenediimide Nanotube Formation: The Influence Of Solvents, Side Chains, And Guest Templates
Ponnuswamy N, Pantoş GD, Pantoş GD, Smulders MMJ, Sanders JKM
Journal of the American Chemical Society 2012, 134, 566-573 DOI: 10.1021/ja2088647


Influenza Neuraminidase: A Druggable Target For Natural Products.
Grienke U, Schmidtke M, von Grafenstein S, Kirchmair J, Liedl KR, Rollinger JM
Natural Product Reports: a journal of current development in bioorganic chemistry 2012, 29, 11-36 DOI: 10.1039/c1np00053e


Transcription And Replication Of The Mononegavirales: An Original Molecular Machine
Blocquel D, Bourhis JM, Bourhis JM, Éléouët JF, Gerlier D, Habchi J, Jamin M, Longhi S, Yabukarski F
Virologie 2012, 16, 225-257 DOI: 10.1684/vir.2012.0458


Structural Disorder Within Paramyxovirus Nucleoproteins And Phosphoproteins.
Habchi J, Longhi S
Molecular Biosystems 2012, 8, 69-81 DOI: 10.1039/c1mb05204g


Monitoring Structural Transitions In Idps By Vibrational Spectroscopy Of Cyanylated Cysteine.
Yang H, Habchi J, Longhi S, Londergan CH
Methods in Molecular Biology 2012, 895, 245-270 DOI: 10.1007/978-1-61779-927-3_17


Monitoring Structural Transitions In Idps By Site-Directed Spin Labeling Epr Spectroscopy.
Habchi J, Martinho M, Gruet A, Guigliarelli B, Longhi S, Belle V
Methods in Molecular Biology 2012, 895, 361-386 DOI: 10.1007/978-1-61779-927-3_21


Compaction And Binding Properties Of The Intrinsically Disordered C-Terminal Domain Of Henipavirus Nucleoprotein As Unveiled By Deletion Studies.
Blocquel D, Habchi J, Gruet A, Blangy S, Longhi S
Molecular Biosystems 2012, 8, 392-410 DOI: 10.1039/c1mb05401e


Novel Selective Inhibitors Of Neutral Endopeptidase: Discovery By Screening And Hit-To-Lead Optimisation
El Bakali J, El Bakali J, Maingot L, Maingot L, Dumont J, Dumont J, Host H, Host H, Hocine A, Hocine A, Cousaert N, Cousaert N, Dassonneville S, Dassonneville S, Leroux F, Leroux F, Deprez B, Deprez B, Deprez-Poulain R, Deprez-Poulain R
MedChemComm 2012, 3, 469-474 DOI: 10.1039/c2md00287f


Coarse Graining Escherichia Coli Chemotaxis: From Multi-Flagella Propulsion To Logarithmic Sensing.
Curk T, Matthäus F, Brill-Karniely Y, Dobnikar J
Advances in Experimental Medicine and Biology 2012, 736, 381-396 DOI: 10.1007/978-1-4419-7210-1_22


Genetically Encoded Norbornene Directs Site-Specific Cellular Protein Labelling Via A Rapid Bioorthogonal Reaction.
Lang K, Davis L, Torres-Kolbus J, Chou C, Deiters A, Chin JW
Nature Chemistry 2012, 4, 298-304 DOI: 10.1038/nchem.1250


Designer Proteins: Applications Of Genetic Code Expansion In Cell Biology.
Davis L, Chin JW
Nature Reviews: Molecular Cell Biology 2012, 13, 168-182 DOI: 10.1038/nrm3286


An Ankyrin-Repeat Ubiquitin-Binding Domain Determines Trabid'S Specificity For Atypical Ubiquitin Chains.
Licchesi JD, Mieszczanek J, Mevissen TE, Rutherford TJ, Akutsu M, Virdee S, El Oualid F, Chin JW, Ovaa H, Bienz M, Komander D
Nature Structural and Molecular Biology 2012, 19, 62-71 DOI: 10.1038/nsmb.2169


Two Immunoglobulin Tandem Proteins With A Linking β-Strand Reveal Unexpected Differences In Cooperativity And Folding Pathways
Steward A, Chen Q, Chapman RI, Borgia MB, Rogers JM, Wojtala A, Wilmanns M, Clarke J
Journal of Molecular Biology 2012, 416, 137-147 DOI: 10.1016/j.jmb.2011.12.012


Localizing Internal Friction Along The Reaction Coordinate Of Protein Folding By Combining Ensemble And Single-Molecule Fluorescence Spectroscopy
Borgia A, Wensley BG, Wensley BG, Soranno A, Nettels D, Borgia MB, Borgia MB, Hoffmann A, Hoffmann A, Pfeil SH, Pfeil SH, Lipman EA, Clarke J, Schuler B
Nature Communications 2012, 3, - DOI: 10.1038/ncomms2204


Learning From Nature To Design New Biomolecules
Clarke J, Schief W
Current Opinion in Structural Biology 2012, 22, 395-396 DOI: 10.1016/j.sbi.2012.07.001


Staphylococcal Biofilm-Forming Protein Has A Contiguous Rod-Like Structure
Gruszka DT, Wojdyla JA, Bingham RJ, Turkenburg JP, Manfield IW, Steward A, Leech AP, Geoghegan JA, Foster TJ, Clarke J, Potts JR, Potts JR
Proceedings of the National Academy of Sciences of USA 2012, 109, E1011-E1018 DOI: 10.1073/pnas.1119456109


Tropospheric Bromine Chemistry: Implications For Present And Pre-Industrial Ozone And Mercury
Parrella JP, Jacob DJ, Liang Q, Liang Q, Zhang Y, Mickley LJ, Miller B, Evans MJ, Evans MJ, Yang X, Yang X, Pyle JA, Pyle JA, Theys N, Van Roozendael M
Atmospheric Chemistry and Physics 2012, 12, 6723-6740 DOI: 10.5194/acp-12-6723-2012


A Lagrangian Model Of Air-Mass Photochemistry And Mixing Using A Trajectory Ensemble: The Cambridge Tropospheric Trajectory Model Of Chemistry And Transport (Cittycat) Version 4.2
Pugh TAM, Cain M, Methven J, Wild O, Arnold SR, Real E, Law KS, Emmerson KM, Emmerson KM, Owen SM, Pyle JA, Hewitt CN, MacKenzie AR, MacKenzie AR
Geoscientific Model Development 2012, 5, 193-221 DOI: 10.5194/gmd-5-193-2012


Gas Phase Reaction Of Oh Radicals With (E)-β-Farnesene At 296 ± 2 K: Rate Coefficient And Carbonyl Products
Kourtchev I, Bejan I, Sodeau JR, Wenger JC
Atmospheric Environment 2012, 46, 338-345 DOI: 10.1016/j.atmosenv.2011.09.061


On Crystal Versus Fiber Formation In Dipeptide Hydrogelator Systems
Houton KA, Morris KL, Chen L, Schmidtmann M, Jones JTA, Serpell LC, Lloyd GO, Adams DJ
Langmuir: the ACS journal of surfaces and colloids 2012, 28, 9797-9806 DOI: 10.1021/la301371q


In Situ X-Ray Structural Studies Of A Flexible Host Responding To Incremental Gas Loading
Jacobs T, Lloyd GO, Gertenbach J-A, Mueller-Nedebock KK, Esterhuysen C, Barbour LJ
Angewandte Chemie International Edition 2012, 51, 4913-4916 DOI: 10.1002/anie.201201281


Anion Tuning Of Chiral Bis(Urea) Low Molecular Weight Gels
Lloyd GO, Piepenbrock MOM, Foster JA, Clarke N, Steed JW
Soft Matter 2012, 8, 204-216 DOI: 10.1039/c1sm06448g


Taming The First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study
Cleland D, Booth GH, Overy C, Alavi A
Journal of Chemical Theory and Computation 2012, 8, 4138-4152 DOI: 10.1021/ct300504f


Full Configuration Interaction Excitations Of Ethene And Butadiene: Resolution Of An Ancient Question
Daday C, Smart S, Booth GH, Alavi A, Filippi C
Journal of Chemical Theory and Computation 2012, 8, 4441-4451 DOI: 10.1021/ct300486d


Convergence Of Many-Body Wave-Function Expansions Using A Plane-Wave Basis: From Homogeneous Electron Gas To Solid State Systems
Shepherd JJ, Grüneis A, Booth GH, Kresse G, Alavi A
Physical Review B: Condensed Matter and Materials Physics 2012, 86, - DOI: 10.1103/PhysRevB.86.035111


Selenenylsulfide-Linked Homogeneous Glycopeptides And Glycoproteins: Synthesis Of Human "Hepatic Se Metabolitea"
Boutureira O, Bernardes GJL, Fernández-González M, Anthony DC, Davis BG
Angewandte Chemie International Edition 2012, 51, 1432-1436 DOI: 10.1002/anie.201106658


Fucose-Specific Conjugation Of Hydrazide Derivatives To A Vascular-Targeting Monoclonal Antibody In Igg Format
Zuberbuhler K, Casi G, Bernardes GJL, Neri D
Chemical Communications 2012, 48, 7100-7102


Developing Drug Molecules For Therapy With Carbon Monoxide
Romao CC, Blattler WA, Seixas JD, Bernardes GJL
Chemical Society Reviews 2012, 41, 3571-3583


A Traceless Vascular-Targeting Antibody–Drug Conjugate For Cancer Therapy
Bernardes GJL, Casi G, Trüssel S, Hartmann I, Schwager K, Scheuermann J, Neri D
Angewandte Chemie International Edition 2012, 51, 941-944 DOI: 10.1002/anie.201106527


Synthesis Of 3,4-Fused Cycloalkanopyrroles By 1,3-Dipolar Cycloaddition
Kelly JM, Leeper FJ
Tetrahedron Letters 2012, 53, 819-821 DOI: 10.1016/j.tetlet.2011.12.013


Identification And Characterisation Of The Gene Cluster For The Anti-Mrsa Antibiotic Bottromycin: Expanding The Biosynthetic Diversity Of Ribosomal Peptides
Crone WJK, Leeper FJ, Truman AW
Chemical Science 2012, 3, 3516-3521 DOI: 10.1039/C2SC21190D


Copper-Free Click - A Promising Tool For Pre-Targeted Pet Imaging
Evans HL, Slade RL, Carroll L, Smith G, Nguyen QD, Iddon L, Kamaly N, Stöckmann H, Leeper FJ, Aboagye EO, Spivey AC
Chemical Communications 2012, 48, 991-993 DOI: 10.1039/C1CC16220A


Characterisation Of Pigc And Hapc, The Prodigiosin Synthetases From Serratia Sp And Hahella Chejuensis With Potential For Biocatalytic Production Of Anticancer Agents
Chawrai SR, Williamson NR, Mahendiran T, Salmond GPC, Leeper FJ
Chemical Science 2012, 3, 447-454 DOI: 10.1039/C1SC00588J


The Relationship Between Aggregation And Toxicity Of Polyglutamine-Containing Ataxin-3 In The Intracellular Environment Of Escherichia Coli.
Invernizzi G, Aprile FA, Natalello A, Ghisleni A, Penco A, Relini A, Doglia SM, Tortora P, Regonesi ME
PLoS One 2012, 7, e51890- DOI: 10.1371/journal.pone.0051890


Structure Of Aluminum Fluoride Coated Li[Li1/9Ni 1/3Mn5/9]O2 Cathodes For Secondary Lithium-Ion Batteries
Rosina KJ, Rosina KJ, Jiang M, Zeng D, Salager E, Best AS, Grey CP, Grey CP
Journal of Materials Chemistry 2012, 22, 20605-20610 DOI: 10.1039/C2JM34114J


Cu 2Onio X Nanocomposite As An Inexpensive Photocathode In Photoelectrochemical Water Splitting
Lin CY, Lai YH, Mersch D, Reisner E
Chemical Science 2012, 3, 3482-3487 DOI: 10.1039/C2SC20874A


Colloidal Metal Oxide Particles Loaded With Synthetic Catalysts For Solar H-2 Production
Lakadamyali F, Kato M, Reisner E
Faraday Discussions 2012, 155, 191-205 DOI: 10.1039/C1FD00077B


Encapsulation Of A 'Naked' Br- Anion In A Polyoxotitanate Host
Lv Y, Willkomm J, Steiner A, Gan L, Reisner E, Wright DS
Chemical Science 2012, 3, 2470-2473 DOI: 10.1039/C2SC20193C


Gene And Protein Expression Signature Of Endometrial Glandular And Stromal Compartments During The Window Of Implantation
Evans GE, Martínez-Conejero JA, Phillipson GTM, Simón C, McNoe LA, Sykes PH, Horcajadas JA, Lam EYN, Print CG, Sin IL, Evans JJ
Fertility and Sterility 2012, , -


Gene And Protein Expression Signature Of Endometrial Glandular And Stromal Compartments During The Window Of Implantation
Evans GE, Martínez-Conejero JA, Phillipson GTM, Simón C, McNoe LA, Sykes PH, Horcajadas JA, Horcajadas JA, Lam EYN, Print CG, Sin IL, Evans JJ
Fertility and Sterility 2012, 97, 1365-1373.e2 DOI: 10.1016/j.fertnstert.2012.03.007


Analysis Of The Native Structure, Stability And Aggregation Of Biotinylated Human Lysozyme.
Ahn M, De Genst E, Kaminski Schierle GS, Erdelyi M, Kaminski CF, Dobson CM, Kumita JR
PLoS One 2012, 7, e50192- DOI: 10.1371/journal.pone.0050192


Nanobodies As Structural Probes Of Protein Misfolding And Fibril Formation.
De Genst E, Dobson CM
Methods in Molecular Biology 2012, 911, 533-558 DOI: 10.1007/978-1-61779-968-6_34


Pinning Down The Water Hexamer
Saykally RJ, Wales DJ
Science 2012, 336, 814-815 DOI: 10.1126/science.1222007


Nuclear Quantum Effects On The Stability Of Cationic Neon Clusters
Calvo F, Naumkin FY, Wales DJ
Chemical Physics Letters 2012, , -


Hydrogen Trapped In Be N Cluster Cages: The Atomic Encapsulation Option
Naumkin FY, Wales DJ
Chemical Physics Letters 2012, 545, 44-49 DOI: 10.1016/j.cplett.2012.07.027


Hydrogen Trapped In Be N Cluster Cages: The Atomic Encapsulation Option
Naumkin FY, Wales DJ
Chemical Physics Letters 2012, , -


Energy Landscapes Of Colloidal Clusters: Thermodynamics And Rearrangement Mechanisms
Calvo F, Doye JPK, Wales DJ
Nanoscale 2012, 4, 1085-1100 DOI: 10.1039/C1NR10679A


Chaotic Dynamics Near Steep Transition States
Green JR, Hofer TS, Wales DJ, Berry RS
Molecular Physics: an international journal in the field of chemical physics 2012, 110, 1839-1848 DOI: 10.1080/00268976.2012.684894


Beryllium Cluster Cages Endohedrally Doped By Hydrogen: H 2Be N (8 ≤ N ≤ 14)
Naumkin FY, Wales DJ
International Journal of Quantum Chemistry 2012, , -


Beryllium Cluster Cages Endohedrally Doped By Hydrogen: H 2@Be N (8 ≤ N ≤ 14)
Naumkin FY, Wales DJ
International Journal of Quantum Chemistry 2012, 112, 3068-3075 DOI: 10.1002/qua.24235


Bond-Selective Energy Redistribution In The Chemisorption Of Ch 3D And Cd 3H On Pt{110}-(1×2): A First-Principles Molecular Dynamics Study
Sacchi M, Wales DJ, Jenkins SJ
Computational and Theoretical Chemistry 2012, 990, 144-151 DOI: 10.1016/j.comptc.2011.11.048


Symmetrization Of The Amber And Charmm Force Fields (Vol 31, Pg 1402, 2010)
Malolepsza E, Strodel B, Khalili M, Trygubenko S, Fejer S, Carr JM, Wales DJ
Journal of Computational Chemistry 2012, 33, 2209-2209 DOI: 10.1002/jcc.23064


A Local Rigid Body Framework For Global Optimization Of Biomolecules
Kusumaatmaja H, Whittleston CS, Wales DJ
Journal of Chemical Theory and Computation 2012, 8, 5159-5165 DOI: 10.1021/ct3004589


Royal Society Of Chemistry Awards
Stephan DW, Wright DS, Atwood JL, Cloke FGN, Tsang SCE, Lehn J-M, Moody CJ, O'Reilly RK, Taylor RJK, Houk KN, Colacot TJ
Angewandte Chemie International Edition 2012, 51, 9214-9215 DOI: 10.1002/anie.201205769


Group 2 (Be-Ba) And Group 12 (Zn-Hg)
Dane SBJ, King TC, Wright DS
Organometallic Chemistry 2012, 38, 112-127 DOI: 10.1039/9781849734868-00112


A Self-Template Synthesis Of Hierarchical Porous Carbon Foams Based On Banana Peel For Supercapacitor Electrodes
Lv Y, Gan L, Liu M, Xiong W, Xu Z, Zhu D, Wright DS
Journal of Power Sources 2012, 209, 152-157 DOI: 10.1016/j.jpowsour.2012.02.089


Catalytic Versus Stoichiometric Dehydrocoupling Using Main Group Metals
Less RJ, Melen RL, Wright DS
RSC Advances 2012, 2, 2191-2199 DOI: 10.1039/C2RA00882C


Synthesis Of Highly Substituted Symmetrical 1,3-Dienes Via Organocuprate Oxidation
Aves SJ, O'Connell KMG, Pike KG, Spring DR
Synlett: accounts and rapid communications in synthetic organic chemistry 2012, , 298-300 DOI: 10.1055/s-0031-1290116


Applications Of Small Molecule Activators And Inhibitors Of Quorum Sensing In Gram-Negative Bacteria
Galloway WRJD, Hodgkinson JT, Hodgkinson JT, Bowden S, Welch M, Spring DR
Trends in Microbiology 2012, 20, 449-458 DOI: 10.1016/j.tim.2012.06.003


A Concise Total Synthesis Of Deoxyschizandrin And Exploration Of Its Antiproliferative Effects And Those Of Structurally Related Derivatives
Zheng S, Zheng S, Aves SJ, Laraia L, Galloway WRJD, Pike KG, Wu W, Spring DR
Chemistry: A European Journal 2012, 18, 3193-3198 DOI: 10.1002/chem.201103530


Two-Directional Synthesis As A Tool For Diversityoriented Synthesis: Synthesis Of Alkaloid Scaffolds
O apos Connell KMG, Díaz-Gavilán M, Díaz-Gavilán M, Galloway WRJD, Spring DR
Beilstein Journal of Organic Chemistry 2012, 8, 850-860 DOI: 10.3762/bjoc.8.95


Synthesis And Biological Profiling Of Tellimagrandin I And Analogues Reveals That The Medium Ring Can Significantly Modulate Biological Activity
Zheng S, Zheng S, Laraia L, Laraia L, O apos Connor CJ, Sorrell D, Tan YS, Xu Z, Venkitaraman AR, Wu W, Spring DR
Organic and Biomolecular Chemistry 2012, 10, 2590-2593 DOI: 10.1039/C2OB25065A


Novel Phosphate Derivatives As Scaffolds For The Preparation Of Synthetic Phosphoserine-Based Peptides Using The Fmoc/ T -Bu Solid-Phase Strategy
Cilibrizzi A, Isidro-Llobet A, Mateu N, Galloway WRJD, Spring DR
Synlett: accounts and rapid communications in synthetic organic chemistry 2012, , 290-294 DOI: 10.1055/s-0031-1290119


Models Of Triplet Self-Trapped Excitons In Sio 2, Hfo 2, And Hfsio 4
Muñoz Ramo D, Muñoz Ramo D, Sushko PV, Sushko PV, Shluger AL, Shluger AL
Physical Review B: Condensed Matter and Materials Physics 2012, 85, - DOI: 10.1103/PhysRevB.85.024120


Accelerated Aging: A Low Energy, Solvent-Free Alternative To Solvothermal And Mechanochemical Synthesis Of Metal-Organic Materials
Cliffe MJ, Mottillo C, Stein RS, Bučar DK, Friščić T, Friščić T
Chemical Science 2012, 3, 2495-2500 DOI: 10.1039/c2sc20344h


The Extracellular Chaperone Clusterin Sequesters Oligomeric Forms Of The Amyloid-β 1-40 Peptide
Narayan P, Orte A, Orte A, Clarke RW, Bolognesi B, Hook S, Ganzinger KA, Meehan S, Wilson MR, Dobson CM, Klenerman D
Nature Structural and Molecular Biology 2012, 19, 79-84 DOI: 10.1038/nsmb.2191


Fluorophore Conjugates For Single Molecule Work
Ranasinghe RT, Klenerman D
RSC Biomolecular Sciences 2012, , 34-74


A Model For A Solvent-Free Synthetic Organic Research Laboratory: Click-Mechanosynthesis And Structural Characterization Of Thioureas Without Bulk Solvents
Strukil V, Igrc MD, Fabian L, Eckert-Maksic M, Childs SL, Reid DG, Duer MJ, Halasz I, Mottillo C, Friscic T
Green Chemistry 2012, 14, 2462-2473 DOI: 10.1039/C2GC35799B


Understanding Molecular Simulation: From Algorithms To Applications
Frenkel D, Smit B
2012, , -


Spiers Memorial Lecture: Effect Of Interaction Specificity On The Phase Behaviour Of Patchy Particles
Dorsaz N, Filion L, Smallenburg F, Frenkel D
Faraday Discussions 2012, 159, 9-21 DOI: 10.1039/C2FD20070H


Running Faster Together: Huge Speed Up Of Thermal Ratchets Due To Hydrodynamic Coupling
Malgaretti P, Pagonabarraga I, Frenkel D
Physical Review Letters 2012, 109, - DOI: 10.1103/PhysRevLett.109.168101


Error Analysis And Correction For Lattice Boltzmann Simulated Flow Conductance In Capillaries Of Different Shapes And Alignments
Sengupta A, Sengupta A, Hammond PS, Frenkel D, Boek ES
Journal of Computational Physics 2012, 231, 2634-2640 DOI: 10.1016/j.jcp.2011.12.004


Controlling The Temperature Sensitivity Of Dna-Mediated Colloidal Interactions Through Competing Linkages
Mognetti BM, Leunissen ME, Frenkel D
Soft Matter 2012, 8, 2213-2221 DOI: 10.1039/C2SM06635A


Re-Entrant Melting As A Design Principle For Dna-Coated Colloids
Angioletti-Uberti S, Mognetti BM, Frenkel D
Nature Materials 2012, 11, 518-522 DOI: 10.1038/nmat3314


Coverage-Dependent Molecular Tilt Of Carbon Monoxide Chemisorbed On Pt{110}: A Combined Leed And Dft Structural Analysis
Karakatsani S, Ge Q, Gladys MJ, Gladys MJ, Held G, Held G, King DA
Surface Science 2012, 606, 383-393 DOI: 10.1016/j.susc.2011.10.025


Synthesis, Alignment, And Magnetic Properties Of Monodisperse Nickel Nanocubes
Lagrow AP, Ingham B, Cheong S, Cheong S, Williams GVM, Williams GVM, Dotzler C, Dotzler C, Toney MF, Jefferson DA, Corbos EC, Bishop PT, Cookson J, Tilley RD, Tilley RD
Journal of the American Chemical Society 2012, 134, 855-858 DOI: 10.1021/ja210209r


Constrained Broyden Dimer Method With Bias Potential For Exploring Potential Energy Surface Of Multistep Reaction Process
Shang C, Liu ZP
Journal of Chemical Theory and Computation 2012, 8, 2215-2222 DOI: 10.1021/ct300250h


Structure Of Aluminum Fluoride Coated Li[Li1/9Ni1/3Mn5/9]O-2 Cathodes For Secondary Lithium-Ion Batteries
Rosina KJ, Jiang M, Zeng D, Salager E, Best AS, Grey CP
Journal of Materials Chemistry 2012, 22, 20602-20610 DOI: 10.1039/C2JM34114J


Role Of Structure And Interfaces In The Performance Of Tisnsb As An Electrode For Li-Ion Batteries
Marino C, Sougrati MT, Gerke B, Pöttgen R, Huo H, Ménétrier M, Grey CP, Monconduit L
Chemistry of Materials 2012, 24, 4735-4743 DOI: 10.1021/cm303086j


Nonequilibrium Structure Of Zn2Sno4 Spinel Nanoparticles
Sepelak V, Becker SM, Bergmann I, Indris S, Scheuermann M, Feldhoff A, Kubel C, Bruns M, Sturzl N, Ulrich AS, Ghafari M, Hahn H, Grey CP, Becker KD, Heitjans P
Journal of Materials Chemistry 2012, 22, 3117-3126 DOI: 10.1039/C2JM15427G


New Insights Into The Crystal And Electronic Structures Of Li 1+Xv 1- Xo 2 From Solid State Nmr, Pair Distribution Function Analyses, And First Principles Calculations
Pourpoint F, Hua X, Middlemiss DS, Adamson P, Wang D, Bruce PG, Grey CP, Grey CP
Chemistry of Materials 2012, 24, 2880-2893 DOI: 10.1021/cm300662m


Investigation Of Cation Ordering In Triclinic Sodium Birnessite Via Na-23 Mas Nmr Spectroscopy
Aldi KA, Cabana J, Sideris PJ, Grey CP
American Mineralogist: an international journal of earth and planetary materials 2012, 97, 883-889 DOI: 10.2138/am.2012.3933


Degradation And (De)Lithiation Processes In The High Capacity Battery Material Lifebo
Bo SH, Wang F, Janssen Y, Zeng DL, Nam KW, Xu WQ, Du LS, Graetz J, Yang XQ, Zhu YM, Parise JB, Grey CP, Khalifah PG
Journal of Materials Chemistry 2012, 22, 8799-8809 DOI: 10.1039/C2JM16436A


Structure, Defects And Thermal Stability Of Delithiated Olivine Phosphates
Nolis GM, Omenya F, Zhang R, Fang B, Upreti S, Chernova NA, Wang F, Graetz J, Hu Y-Y, Grey CP, Whittingham MS
Journal of Materials Chemistry 2012, 22, 20482-20489 DOI: 10.1039/C2JM33183G


The Nature And Significance Of Protein Aggregation Phenomena
Dobson CM
Prion 2012, 6, 10-10


The Extracellular Chaperone Clusterin Sequesters Oligomeric Forms Of The Amyloid-β(1-40) Peptide.
Narayan P, Orte A, Clarke RW, Bolognesi B, Hook S, Ganzinger KA, Meehan S, Wilson MR, Dobson CM, Klenerman D
Nature Structural and Molecular Biology 2012, 19, 79-83 DOI: 10.1038/nsmb.2191


Characterizing Intermolecular Interactions That Initiate Native-Like Protein Aggregation
Bemporad F, De Simone A, Chiti F, Dobson CM
Biophysical Journal 2012, 102, 2595-2604 DOI: 10.1016/j.bpj.2012.03.057


Role Of Elongation And Secondary Pathways In S6 Amyloid Fibril Growth
Lorenzen N, Lorenzen N, Cohen SIA, Cohen SIA, Nielsen SB, Nielsen SB, Herling TW, Christiansen G, Dobson CM, Knowles TPJ, Otzen D, Otzen D
Biophysical Journal 2012, 102, 2167-2175 DOI: 10.1016/j.bpj.2012.03.047


Twisting Transition Between Crystalline And Fibrillar Phases Of Aggregated Peptides
Knowles TPJ, De Simone A, Fitzpatrick AW, Baldwin A, Meehan S, Rajah L, Vendruscolo M, Welland ME, Dobson CM, Terentjev EM
Physical Review Letters 2012, 109, - DOI: 10.1103/PhysRevLett.109.158101


Prediction Of Variable Translation Rate Effects On Cotranslational Protein Folding.
O'Brien EP, Vendruscolo M, Dobson CM
Nature Communications 2012, 3, 868- DOI: 10.1038/ncomms1850


Nanobodies As Structural Probes Of Protein Misfolding And Fibril Formation
De Genst E, Dobson CM
Methods in Molecular Biology 2012, 911, 533-558 DOI: 10.1007/978-1-61779-968-6_34


Measuring The Kinetics Of Amyloid Fibril Elongation Using Quartz Crystal Microbalances.
Buell AK, Dobson CM, Welland ME
Methods in Molecular Biology 2012, 849, 101-119 DOI: 10.1007/978-1-61779-551-0_8


Emt Inducers Catalyze Malignant Transformation Of Mammary Epithelial Cells And Drive Tumorigenesis Towards Claudin-Low Tumors In Transgenic Mice.
Morel AP, Hinkal GW, Thomas C, Fauvet F, Courtois-Cox S, Wierinckx A, Devouassoux-Shisheboran M, Treilleux I, Tissier A, Gras B, Pourchet J, Puisieux I, Browne GJ, Spicer DB, Lachuer J, Ansieau S, Puisieux A
PLoS Genetics 2012, 8, e1002723- DOI: 10.1371/journal.pgen.1002723


The Mechanics Of Nanometre-Scale Molecular Contacts.
Busuttil K, Nikogeorgos N, Zhang Z, Geoghegan M, Hunter CA, Leggett GJ
Faraday Discussions 2012, 156, 325-341


Structure-Based Identification Of New High-Affinity Nucleosome Binding Sequences.
Battistini F, Hunter CA, Moore IK, Widom J
Journal of Molecular Biology 2012, 420, 8-16 DOI: 10.1016/j.jmb.2012.03.026


Steric Desolation Enhances The Effective Molarities Of Intramolecular H-Bonding Interactions.
Chekmeneva E, Hunter CA, Misuraca MC, Turega SM
Organic and Biomolecular Chemistry 2012, 10, 6022-6031 DOI: 10.1039/C2OB25372K


Solvent Effects On Chelate Cooperativity
Hunter CA, Misuraca MC, Turega SM
Chemical Science 2012, 3, 589-601 DOI: 10.1039/C1SC00635E


Solvent Effects Of The Structures Of Prenucleation Aggregates Of Carbamazepine
Hunter CA, McCabe JF, Spitaleri A
CrystEngComm 2012, 14, 7115-7117 DOI: 10.1039/C2CE25941A


Selective Guest Recognition By A Self-Assembled Paramagnetic Cage Complex.
Turega S, Whitehead M, Hall BR, Haddow MF, Hunter CA, Ward MD
Chemical Communications 2012, 48, 2752-2754 DOI: 10.1039/C2CC17369G


Relationship Between Molecular Contact Thermodynamics And Surface Contact Mechanics.
Nikogeorgos N, Hunter CA, Leggett GJ
Langmuir: the ACS journal of surfaces and colloids 2012, 28, 17709-17717 DOI: 10.1021/la304246e


Molecular Conformation And Crystallization: The Case Of Ethenzamide
Back KR, Davey RJ, Grecu T, Hunter CA, Taylor LS
Crystal Growth and Design 2012, 12, 6110-6117 DOI: 10.1021/cg301244x


Measurement Of Energy Landscape Roughness Of Folded And Unfolded Proteins.
Milanesi L, Waltho JP, Hunter CA, Shaw DJ, Beddard GS, Reid GD, Dev S, Volk M
Proceedings of the National Academy of Sciences of USA 2012, 109, 19563-19568 DOI: 10.1073/pnas.1211764109


Macroscopic Expansion Of Tetraphenylporphyrin Langmuir Layers Stimulated By Protonation
Brittle SA, Flores A, Hobson A, Parnell AJ, Dunbar ADF, Hunter CA, Richardson TH
Soft Matter 2012, 8, 2807-2811 DOI: 10.1039/C2SM00023G


Luminescent Cyanometallates Based On Phenylpyridine-Ir(Iii) Units: Solvatochromism, Metallochromism, And Energy-Transfer In Ir/Ln And Ir/Re Complexes.
Ali NM, MacLeod VL, Jennison P, Sazanovich IV, Hunter CA, Weinstein JA, Ward MD
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 2408-2419 DOI: 10.1039/C1DT11328C


Influence Of Solvent Polarity On Preferential Solvation Of Molecular Recognition Probes In Solvent Mixtures.
Amenta V, Cook JL, Hunter CA, Low CM, Vinter JG
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2012, 116, 14433-14440 DOI: 10.1021/jp310379h


Comparative Analysis Of The Influence Of H-Bond Strength And Solvent On Chelate Cooperativity In H-Bonded Supramolecular Complexes
Hunter CA, Misuraca MC, Turega SM
Chemical Science 2012, 3, 2462-2469 DOI: 10.1039/C2SC20358H


Alkyltransferase-Like Protein (Atl1) Distinguishes Alkylated Guanines For Dna Repair Using Cation-π Interactions.
Wilkinson OJ, Latypov V, Tubbs JL, Millington CL, Morita R, Blackburn H, Marriott A, McGown G, Thorncroft M, Watson AJ, Connolly BA, Grasby JA, Masui R, Hunter CA, Tainer JA, Margison GP, Williams DM
Proceedings of the National Academy of Sciences of USA 2012, 109, 18755-18760 DOI: 10.1073/pnas.1209451109


Molecular Probes Of Solvation Phenomena.
Cabot R, Hunter CA
Chemical Society Reviews 2012, 41, 3485-3492 DOI: 10.1039/C2CS15287H


Fatal Powdering Of Bees In Flight With Particulates Of Neonicotinoids Seed Coating And Humidity Implication
Girolami V, Marzaro M, Vivan L, Mazzon L, Greatti M, Giorio C, Marton D, Tapparo A
Journal of Applied Entomology 2012, 136, 17-26 DOI: 10.1111/j.1439-0418.2011.01648.x


Comparison Of Three Techniques For Analysis Of Data From An Aerosol Time-Of-Flight Mass Spectrometer
Giorio C, Tapparo A, Dall'Osto M, Harrison RM, Harrison RM, Beddows DCS, Di Marco C, Nemitz E
Atmospheric Environment 2012, 61, 316-326 DOI: 10.1016/j.atmosenv.2012.07.054


Mmpl3 Is The Cellular Target Of The Antitubercular Pyrrole Derivative Bm212.
La Rosa V, Poce G, Canseco JO, Buroni S, Pasca MR, Biava M, Raju RM, Porretta GC, Alfonso S, Battilocchio C, Javid B, Sorrentino F, Ioerger TR, Sacchettini JC, Manetti F, Botta M, De Logu A, Rubin EJ, De Rossi E
Antimicrobial Agents and Chemotherapy 2012, 56, 324-331 DOI: 10.1128/AAC.05270-11


Pathway-Selective Sensitization Of Mycobacterium Tuberculosis For Target-Based Whole-Cell Screening
Abrahams GL, Abrahams GL, Kumar A, Savvi S, Hung AW, Wen S, Abell C, Barry CE, Sherman DR, Boshoff HIM, Mizrahi V, Mizrahi V
Chemistry and Biology 2012, 19, 844-854 DOI: 10.1016/j.chembiol.2012.05.020


Ligand-Observed Nmr In Fragment-Based Approaches
Śledź P, Abell C, Ciulli A
2012, , 264-280 DOI: 10.1002/9783527644506.ch15


One-Step Fabrication Of Supramolecular Microcapsules From Microfluidic Droplets
Zhang J, Coulston RJ, Coulston RJ, Jones ST, Jones ST, Geng J, Geng J, Scherman OA, Scherman OA, Abell C
Science 2012, 335, 690-694 DOI: 10.1126/science.1215416


Understanding The Sensitivity Of Cavity-Enhanced Absorption Spectroscopy: Pathlength Enhancement Versus Noise Suppression
Ouyang B, Jones RL
Applied Physics B: Lasers and Optics 2012, , 1-11


Erratum: Partial-Post Laplace Barriers For Virtual Confinement, Stable Displacement, And >5 Cm S-1 Electrowetting Transport (Lab On A Chip - Miniaturisation For Chemistry And Biology (2011) 11 (4221-4227) Doi: 10.1039/C1Lc20749K)
Kreit E, Mognetti BM, Yeomans JM, Heikenfeld J
Lab On a Chip: microfluidic and nanotechnologies for chemistry, biology, and bioengineering 2012, 12, 5279- DOI: 10.1039/c2lc90132c


Ubiquitin Chain Conformation Regulates Recognition And Activity Of Interacting Proteins
Ye Y, Blaser G, Horrocks MH, Ruedas-Rama MJ, Ibrahim S, Zhukov AA, Orte A, Klenerman D, Jackson SE, Komander D
Nature 2012, 492, 266-270 DOI: 10.1038/nature11722


Temperature And Pressure Dependence Of The Rate Coefficient For The Reaction Between Clo And Ch3O2 In The Gas-Phase
Leather KE, Bacak A, Wamsley R, Archibald AT, Husk A, Shallcross DE, Percival CJ
Physical Chemistry Chemical Physics 2012, 14, 3425-3434 DOI: 10.1039/C2CP22834C


Energy And Ozone Fluxes Over Sea Ice
Muller JBA, Dorsey JR, Flynn M, Gallagher MW, Percival CJ, Shallcross DE, Archibald A, Archibald A, Roscoe HK, Obbard RW, Obbard RW, Atkinson HM, Lee JD, Moller SJ, Carpenter LJ
Atmospheric Environment 2012, 47, 218-225 DOI: 10.1016/j.atmosenv.2011.11.013


Acid-Yield Measurements Of The Gas-Phase Ozonolysis Of Ethene As A Function Of Humidity Using Chemical Ionisation Mass Spectrometry (Cims)
Leather KE, McGillen MR, Cooke MC, Utembe SR, Archibald AT, Jenkin ME, Derwent RG, Shallcross DE, Percival CJ
Atmospheric Chemistry and Physics 2012, 12, 469-479 DOI: 10.5194/acp-12-469-2012


Correlation Of ¹Jch Spin-Spin Coupling Constants And Their Solvent Sensitivities
Shahkhatuni AA, Sahakyan AB, Shahkhatuni AG, Mamyan SS, Panosyan HA
2012, 542, 56-61 DOI: 10.1016/j.cplett.2012.06.010


Computational Studies Of Dielectric Permittivity Effects On Chemical Shifts Of Alanine Dipeptide
Sahakyan AB
2012, 547, 66-72 DOI: 10.1016/j.cplett.2012.07.069


Stability Of P53 Homologs.
Brandt T, Kaar JL, Fersht AR, Veprintsev DB
PLoS One 2012, 7, e47889- DOI: 10.1371/journal.pone.0047889


Combining Simulation And Experiment To Map Protein Folding
Jonsson AL, Fersht AR, Daggett V
2012, 3, 1-18 DOI: 10.1016/B978-0-12-374920-8.00301-5


Local Order Parameters For Use In Driving Homogeneous Ice Nucleation With All-Atom Models Of Water
Reinhardt A, Doye JPK, Noya EG, Vega C
Journal of Chemical Physics 2012, 137, 194504-194504 DOI: 10.1063/1.4766362


Free Energy Landscapes For Homogeneous Nucleation Of Ice For A Monatomic Water Model
Reinhardt A, Doye JPK
Journal of Chemical Physics 2012, 136, 054501-054501 DOI: 10.1063/1.3677192


Theoretical Study Of The Importance Of The Spectator Groups On The Hydrolysis Of Phosphate Triesters
Mora JR, Kirby AJ, Nome F
Journal of Organic Chemistry 2012, 77, 7061-7070 DOI: 10.1021/jo301380v


Reactions Of Substituted Aspirins With Amino Acids
Orth ES, Medeiros M, Souza BS, Caon NB, Kirby AJ, Nome F
Journal of Physical Organic Chemistry 2012, , -


Optimized Effective Potential For Calculations With Orbital-Free Potential Functionals
Peng D, Zhao B, Cohen AJ, Hu X, Yang W
Molecular Physics: an international journal in the field of chemical physics 2012, 110, 925-934 DOI: 10.1080/00268976.2012.681310


Ortho-Trifluoromethylation Of Functionalized Aromatic Triazenes.
Hafner A, Bräse S
Angewandte Chemie International Edition 2012, 51, 3713-3715 DOI: 10.1002/anie.201107414


The Mechanism Of The Stereospecific Intramolecular Arylation Of Lithiated Ureas: The Role Of Li + Probed By Electronic Structure Calculations, And By Nmr And Ir Spectroscopy
Grainger DM, Campbell Smith A, Vincent MA, Hillier IH, Wheatley AEH, Clayden J
European Journal of Organic Chemistry 2012, , 731-743 DOI: 10.1002/ejoc.201101475


Synthesis, Structure And Unique Reactivity Of The Ethylzinc Derivative Of A Bicyclic Guanidine
Zelga K, Leszczynski M, Justyniak I, Kornowicz A, Cabaj M, Wheatley AEH, Lewinski J
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 5934-5938 DOI: 10.1039/C2DT11959E


Microwave-Assisted Cu-Catalyzed Ullmann Ether Synthesis In A Continuous-Flow Milli-Plant
Benaskar F, Patil NG, Engels V, Rebrov EV, Meuldijk J, Hulshof LA, Hessel V, Wheatley AEH, Schouten JC
Chemical Engineering Journal 2012, 207-208, 426-439 DOI: 10.1016/j.cej.2012.06.147


Lithiated Tertiary Carbanions Display Variable Coordination Modes: Evidence From Dft And Nmr Studies
Vincent MA, Campbell Smith A, Donnard M, Harford PJ, Haywood J, Hillier IH, Clayden J, Wheatley AEH
Chemistry: A European Journal 2012, 18, 11036-11045 DOI: 10.1002/chem.201200734


Expanding The Tools Available For Direct Ortho Cupration - Targeting Lithium Phosphidocuprates
Harford PJ, Haywood J, Smith MR, Bhawal BN, Raithby PR, Uchiyama M, Wheatley AEH
Dalton Transactions: an international journal of inorganic chemistry 2012, 41, 6148-6154 DOI: 10.1039/C2DT12415G


Amidocuprates For Directed Ortho Cupration: Structural Study, Mechanistic Investigation, And Chemical Requirements
Komagawa S, Komagawa S, Usui S, Usui S, Haywood J, Harford PJ, Wheatley AEH, Matsumoto Y, Matsumoto Y, Hirano K, Hirano K, Takita R, Takita R, Uchiyama M, Uchiyama M
Angewandte Chemie International Edition 2012, 51, 12081-12085 DOI: 10.1002/anie.201204923


Alkali/Coinage Metals - Organolithium, Organocuprate Chemistry
Harford PJ, Wheatley AEH
Organometallic Chemistry 2012, 38, 91-111 DOI: 10.1039/9781849734868-00091


Structure And Bonding Of The Manganese(Ii) Phosphide Complex (T-Buph2)(Eta(5)-Cp)Mn{Mu-(T-Buph)}(2)Mn(Cp)(T-Buph2)
Stokes FA, Less RJ, Haywood J, Melen RL, Thompson RI, Wheatley AEH, Wright DS, Johansson AJ, Kloo L
Organometallics 2012, 31, 23-26 DOI: 10.1021/om200381p


Alternative Splicing Of A Protein Domain Indispensable For Function Of Transient Receptor Potential Melastatin 3 (Trpm3) Ion Channels
Frühwald J, Londoño JC, Dembla S, Mannebach S, Lis A, Drews A, Wissenbach U, Oberwinkler J, Philipp SE
Journal of Biological Chemistry 2012, 287, 36663-36672 DOI: 10.1074/jbc.M112.396663


Pharmaceutical Crystallography: Is There A Devil In The Details?
Bond AD
CrystEngComm 2012, 14, 2363-2366 DOI: 10.1039/C2CE06662A


Exploring The Solid-Form Landscape Of Pharmaceutical Hydrates: Transformation Pathways Of The Sodium Naproxen Anhydrate-Hydrate System
Raijada D, Bond AD, Larsen FH, Cornett C, Qu H, Rantanen J
Pharmaceutical Research 2012, , 1-10 DOI: 10.1007/s11095-012-0872-8


An Experimental Screen For Quinoline/Fumaric Acid Salts And Co-Crystals
Bekoe SL, Schmidt MU, Bond AD
CrystEngComm 2012, 14, 1967-1971 DOI: 10.1039/C2CE06439A


(2,2'-Bipyridine-4,4'-Dicarb-Oxy-Lic Acid-κN,N')Chlorido(2,2':6',2''-Terpyridyl-κN,N',N'')Ruthenium(Ii) Perchlorate Ethanol Monosolvate Monohydrate.
Nielsen A, McKenzie CJ, Bond AD
Acta Crystallographica Section E: Structure Reports Online 2012, 68, m77-m78 DOI: 10.1107/S1600536811054195


The Role Of Mechanochemistry And Supramolecular Design In The Development Of Pharmaceutical Materials
Delori A, Frišić T, Frišić T, Jones W
CrystEngComm 2012, 14, 2350-2362 DOI: 10.1039/C2CE06582G


Modification Of Luminescent Properties Of A Coumarin Derivative By Formation Of Multi-Component Crystals
Yan D, Yan D, Delori A, Lloyd GO, Patel B, Friščić T, Day GM, Bučar DK, Jones W, Lu J, Wei M, Evans DG, Duan X
CrystEngComm 2012, 14, 5121-5123 DOI: 10.1039/C2CE25217A


Stratospheric Water Vapor And Climate: Sensitivity To The Representation In Radiation Codes
Maycock AC, Shine KP
Journal of Geophysical Research 2012, 117, - DOI: 10.1029/2012JD017484


Targeting The Von Hippel-Lindau E3 Ubiquitin Ligase Using Small Molecules To Disrupt The Vhl/Hif-1α Interaction
Buckley DL, Van Molle I, Gareiss PC, Tae HS, Michel J, Michel J, Noblin DJ, Jorgensen WL, Ciulli A, Crews CM, Crews CM, Crews CM
Journal of the American Chemical Society 2012, 134, 4465-4468 DOI: 10.1021/ja209924v


Using Multiobjective Optimization And Energy Minimization To Design An Isoform-Selective Ligand Of The 14-3-3 Protein
Sanchez-Faddeev H, Emmerich MTM, Verbeek FJ, Henry AH, Grimshaw S, Spaink HP, Van Vlijmen HW, Bender A
Lecture Notes in Computer Science 2012, 7610 LNCS, 12-24 DOI: 10.1007/978-3-642-34032-1_3


Predicting Genes Involved In Human Cancer Using Network Contextual Information.
Rahmani H, Blockeel H, Bender A
Journal of integrative bioinformatics 2012, 9, 210- DOI: 10.2390/biecoll-jib-2012-210


Cheminformatics
Wegner JK, Sterling A, Guha R, Bender A, Faulon JL, Hastings J, O'Boyle N, Overington J, Van Vlijmen H, Van Vlijmen H, Willighagen E
Communications of the ACM 2012, 55, 65-75 DOI: 10.1145/2366316.2366334


A Prospective Cross-Screening Study On G-Protein-Coupled Receptors: Lessons Learned In Virtual Compound Library Design
Sanders MPA, Sanders MPA, Roumen L, Van Der Horst E, Van Der Horst E, Lane JR, Lane JR, Vischer HF, Van Offenbeek J, Van Offenbeek J, De Vries H, Verhoeven S, Chow KY, Verkaar F, Verkaar F, Beukers MW, McGuire R, McGuire R, Leurs R, Ijzerman AP, De Vlieg J, De Vlieg J, De Vlieg J, De Esch IJP, Zaman GJR, Zaman GJR, Klomp JPG, Klomp JPG, Bender A, Bender A, De Graaf C
Journal of Medicinal Chemistry 2012, 55, 5311-5325 DOI: 10.1021/jm300280e


The Challenges Involved In Modeling Toxicity Data In Silico: A Review
Gleeson MP, Modi S, Bender A, Marchese Robinson RL, Kirchmair J, Promkatkaew M, Hannongbua S, Glen RC
Current Pharmaceutical Design 2012, 18, 1266-1291 DOI: 10.2174/138161212799436359


Computational Prediction Of Metabolism: Sites, Products, Sar, P450 Enzyme Dynamics, And Mechanisms
Kirchmair J, Williamson MJ, Tyzack JD, Tan L, Bond PJ, Bender A, Glen RC
Journal of Chemical Information and Computer Sciences 2012, 52, 617-648 DOI: 10.1021/ci200542m


Diversity-Oriented Synthesis
Galloway WRJD, Spandl RJ, Bender A, Thomas GL, Diaz-Gavilan M, O'connell KMG, Spring DR
2012, , 39-59 DOI: 10.1017/CBO9781139021500.007



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