Department of Chemistry

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
J Biol Chem, 2012, 53, 44330-44337. DOI: 10.1074/jbc.M112.417980


Flow Chemistry Synthesis of Zolpidem, Alpidem and other GABAA Agonists and their Biological Evaluation through the use of In-line Frontal Affinity Chromatography
Steven V Ley
Chemical_Science DOI: 10.1039/C2SC21850J


Experimental Validation of In Silico Target Predictions on Synergistic Protein Targets
Isidro Cortes-Ciriano, Alexios Koutsoukas, Olga Abian, Robert Glen, Adrian Velazquez-Campoy, Andreas Bender
MedChemComm DOI: 10.1039/C2MD20286G


Interaction of metallic nanoparticles with dielectric substrates: effect of optical constants.
Hutter T, Elliott SR, Mahajan S
Nanotechnology, 2013, 3, 35201-. DOI: 10.1088/0957-4484/24/3/035201


HIV Gag polyprotein: processing and early viral particle assembly.
Bell NM, Lever AM
Trends Microbiol, 2013-03, 3, 136-144. DOI: 10.1016/j.tim.2012.11.006


Take home lessons from studies of related proteins.
Nickson AA, Wensley BG, Clarke J
Curr Opin Struct Biol, 2013-02, 1, 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, Kresse G, Alavi A
Nature, 2013, 7432, 365-370.


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
Proc Natl Acad Sci U S A, 2013, 2, 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
Org Biomol Chem, 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
Org Biomol Chem, 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
Chem Commun (Camb), 2013, 39, 4268-4270. DOI: 10.1039/C2CC37428E


Jonathan R Nitschke
Jonathan R Nitschke
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201205932


Evolution of Dynamic Combinatorial Chemistry
Cougnon FBL, Sanders JKM
ACCOUNTS OF CHEMICAL RESEARCH, 2012, 12, 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
Nat Chem, 2013-01, 1, 66-73. DOI: 10.1038/nchem.1505


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, 01-Feb, 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
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 2012, 5, 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
FEBS J, 2013-02, 4, 1018-1027. DOI: 10.1111/febs.12094


Transformations within a network of cadmium architectures.
Meng W, Ronson TK, Clegg JK, Nitschke JR
Angew Chem Int Ed Engl, 2013, 3, 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
Angew Chem Int Ed Engl, 2013, 5, 1428-1431. DOI: 10.1002/anie.201207075


An RNA hairpin to G-quadruplex conformational transition.
Bugaut A, Murat P, Balasubramanian S
J Am Chem Soc, 2012, 49, 19953-19956. DOI: 10.1021/ja308665g


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, 23, 10907-10913. DOI: 10.1021/jo302374q


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
Chem Biol Drug Des, 2013-04, 4, 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
Phys Chem Chem Phys, 2012, 45, 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
J Am Chem Soc, 2013, 1, 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, 2012-12, 12, 1112-1118. DOI: 10.1002/cplu.201200245


(S)-(-)-1-Phenyl-ethanaminium hexa-noate.
Wood MH, Clarke SM
Acta Crystallogr Sect E Struct Rep Online, 2012, Pt 12, o3335-. DOI: 10.1107/S1600536812045746


Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations
Wales DJ, Carr JM
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012-12, 12, 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
Eur J Med Chem, 2012-12, 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, 2012-12, 4, 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
Int J Pharm, 2013, 1, 101-125. DOI: 10.1016/j.ijpharm.2012.10.043


Screening for polymorphs of cocrystals: a case study
Mark D Eddleston, Saranja Sivachelvam, William Jones
CrystEngComm DOI: 10.1039/C2CE26496J


Simple Composite Dipole Model for the Optical Modes of Strongly-Coupled Plasmonic Nanoparticle Aggregates
Richard W Taylor, Rubén Esteban, Sumeet Mahajan, Roger Coulston, Oren A Scherman, Javier Aizpurua, and Jeremy J Baumberg
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp308986c


Synthesis and use of a trifluoromethylated azomethine ylide precursor.
Tran G, Meier R, Harris L, Browne DL, Ley SV
J Org Chem, 2012, 24, 11071-11078. DOI: 10.1021/jo302052m


Identification and characterisation of the gene cluster for the anti-MRSA antibiotic bottromycin: expanding the biosynthetic diversity of ribosomal peptides
William J K Crone, Finian J Leeper, Andrew W Truman
Chemical_Science DOI: 10.1039/C2SC21190D


Cu2O/NiOx nanocomposite as an inexpensive photocathode in photoelectrochemical water splitting
Chia-Yu Lin, Yi-Hsuan Lai, Dirk Mersch, Erwin Reisner
Chemical_Science DOI: 10.1039/C2SC20874A


Slow, reversible, coupled folding and binding of the spectrin tetramerization domain.
Shammas SL, Rogers JM, Hill SA, Clarke J
Biophys J, 2012, 10, 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
Org Biomol Chem, 2013, 1, 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, 46, 19129-19135. DOI: 10.1021/ja3075727


Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo
Booth GH
Journal of Chemical Physics, 2012, 19, -. 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
Angew Chem Int Ed Engl, 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, 2013-01, 1, 54-58. DOI: 10.1002/cmdc.201200508


Amidocuprates for Directed ortho Cupration: Structural Study, Mechanistic Investigation, and Chemical Requirements
Dr Shinsuke Komagawa, Dr Shinya Usui, Dr Joanna Haywood, Philip J Harford, Dr Andrew E H Wheatley, Dr Yotaro Matsumoto, Dr Keiichi Hirano, Prof Dr Ryo Takita and Prof Dr Masanobu Uchiyama
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201204923


Localizing internal friction along the reaction coordinate of protein folding by combining ensemble and single-molecule fluorescence spectroscopy
Alessandro Borgia, Beth G Wensley, Andrea Soranno, Daniel Nettels, Madeleine B Borgia, Armin Hoffmann, Shawn H Pfeil, Everett A Lipman, Jane Clarke, Benjamin Schuler
Nature_Communications DOI: 10.1038/ncomms2204


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, 1, 342-350. DOI: 10.1039/C2NR32570E


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
Environ Sci Technol, 2012, 24, 13118-13127. DOI: 10.1021/es303570v


Probing ergodicity in granular matter.
Paillusson F, Frenkel D
Phys Rev Lett, 2012, 20, 208001-.


Orthogonal switching of a single supramolecular complex.
Tian F, Jiao D, Biedermann F, Scherman OA
Nat Commun, 2012, 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, 12, 10598-10605. DOI: 10.1021/nn303508c


The kinetics and folding pathways of intramolecular G-quadruplex nucleic acids.
Zhang AY, Balasubramanian S
J Am Chem Soc, 2012, 46, 19297-19308. DOI: 10.1021/ja309851t


Discovery of an Organic Trefoil Knot
Ponnuswamy N, Cougnon FBL, Clough JM, Pantos GD, Sanders JKM
SCIENCE, 2012, 6108, 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, -.


On the polymorphism of griseofulvin: identification of two additional polymorphs.
Mahieu A, Willart JF, Dudognon E, Eddleston MD, Jones W, Danède F, Descamps M
J Pharm Sci, 2013-02, 2, 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
Mol Pharm, 2012, 11, 3079-3088. DOI: 10.1021/mp3001827


Highlights from the 47th EUCHEM conference on stereochemistry, Bürgenstock, Switzerland, May 2012.
Sheppard TD, Snaddon TN
Chem Commun (Camb), 2012, 95, 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
J Biol Chem, 2012, 45, 37745-37756. DOI: 10.1074/jbc.M112.388157


Total synthesis of alotaketal A.
Xuan M, Paterson I, Dalby SM
Org Lett, 2012, 21, 5492-5495. DOI: 10.1021/ol302570k


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
Biochim Biophys Acta, 2012-11, 11, 2876-2883. DOI: 10.1016/j.bbamem.2012.07.007


Direct surface analysis of time-resolved aerosol impactor samples with ultrahigh-resolution mass spectrometry.
Fuller SJ, Zhao Y, Cliff SS, Wexler AS, Kalberer M
Anal Chem, 2012, 22, 9858-9864. DOI: 10.1021/ac3020615


Chemical physics of protein folding.
Wolynes PG, Eaton WA, Fersht AR
Proc Natl Acad Sci U S A, 2012, 44, 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, 46, 9270-9276. DOI: 10.1021/bi301277k


Aqueous self-assembly of an electroluminescent double-helical metallopolymer.
de Hatten X, Asil D, Friend RH, Nitschke JR
J Am Chem Soc, 2012, 46, 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
Chem Biol, 2012, 10, 1300-1312. DOI: 10.1016/j.chembiol.2012.08.015


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
Journal of Materials Chemistry B, 2012, 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 Lett, 2012, 11, 5924-5928. DOI: 10.1021/nl303345z


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, 7425, 560-565. DOI: 10.1038/nature11608


Colloidal crystals full of invisible vacancies.
Frenkel D
Proc Natl Acad Sci U S A, 2012, 44, 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
Chem Commun (Camb), 2012, 92, 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
Proc Natl Acad Sci U S A, 2012, 42, 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, 21, 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
J Chem Phys, 2012, 14, 144307-. DOI: 10.1063/1.4757420


Cocrystals of 5-Fluorouracil
Amit Delori, William Jones, Mark David Eddleston
CrystEngComm DOI: 10.1039/C2CE26147B


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
J Am Chem Soc, 2012, 42, 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
Angew Chem Int Ed Engl, 2012, 46, 11463-11467. DOI: 10.1002/anie.201206231


Synthesis of a four-component [3]catenane using three distinct noncovalent interactions.
Alemán García MÁ, Bampos N
Org Biomol Chem, 2013, 1, 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 Phytol, 2012-12, 4, 1038-1047. DOI: 10.1111/j.1469-8137.2012.04356.x


Mechanism of Amination of β-Keto Esters by Azadicarboxylates Catalyzed by an Axially Chiral Guanidine: Acyclic Keto Esters React through anEEnolate
Luis Simón and Jonathan M Goodman
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja307712y


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
Angew Chem Int Ed Engl, 2012, 44, 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
J Am Chem Soc, 2012, 41, 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
J Am Chem Soc, 2012, 41, 17068-17075. DOI: 10.1021/ja305862m


Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question
Csaba Daday, Simon Smart, George H Booth, Ali Alavi, and Claudia Filippi
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct300486d


Building on architectural principles for three-dimensional metallosupramolecular construction.
Smulders MM, Riddell IA, Browne C, Nitschke JR
Chem Soc Rev, 2013, 4, 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, 2012, 48, 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 Comput Biol, 2012, 10, e1002692-. DOI: 10.1371/journal.pcbi.1002692


Benzyl-ammonium hexa-noate.
Wood MH, Clarke SM
Acta Crystallogr Sect E Struct Rep Online, 2012, Pt 10, o3004-. DOI: 10.1107/S1600536812039931


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
Nat Chem, 2012-10, 10, 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 Sci, 2012-10, 10, 1577-1585. DOI: 10.1002/pro.2138


Host-guest interactions in acid-porphyrin complexes.
Webb MJ, Deroo S, Robinson CV, Bampos N
Chem Commun (Camb), 2012, 75, 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
J Med Chem, 2012, 20, 8948-8952. DOI: 10.1021/jm3008568


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
Org Biomol Chem, 2012, 42, 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
Curr Pharm Des, 2013, 4, 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
Environ Sci Technol, 2012, 21, 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
Proc Natl Acad Sci U S A, 2012, 39, 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
Proc Natl Acad Sci U S A, 2012, 41, 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
Proc Natl Acad Sci U S A, 2012, 39, 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
J Biol Chem, 2012, 46, 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, 44, 8771-8778. DOI: 10.1021/bi300558q


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, 40, 7917-7929. DOI: 10.1021/bi300646y


Supramolecular polymers.
Huang F, Scherman OA
Chem Soc Rev, 2012, 18, 5879-5880. DOI: 10.1039/C2CS90071H


Supramolecular polymeric hydrogels.
Appel EA, del Barrio J, Loh XJ, Scherman OA
Chem Soc Rev, 2012, 18, 6195-6214. DOI: 10.1039/C2CS35264H


Prominent effect of soil network heterogeneity on microbial invasion
Perez-Reche FJ, Taraskin SN, Otten W, Viana MP, Costa LDF, Gilligan CA
Phys. Rev. Lett., 2012, 98102-. 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 Commun Mass Spectrom, 2012, 17, 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
Angew Chem Int Ed Engl, 2012, 37, 9311-9316. DOI: 10.1002/anie.201202544


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
Angew Chem Int Ed Engl, 2012, 37, 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, 9, -. 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, Śledź P, Lang S, Stubbs CJ, Spring DR, Abell C, Best RB
Angew Chem Int Ed Engl, 2012, 40, 10078-10081. DOI: 10.1002/anie.201205676


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
Angew Chem Int Ed Engl, 2012, -. DOI: 10.1002/anie.201205676


Hsp90: structure and function.
Jackson SE
Top Curr Chem, 2013, 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
J Am Chem Soc, 2012, 37, 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
Org Lett, 2012, 18, 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, 2012-09, 5, 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
Nat Struct Mol Biol, 2012-09, 9, 854-860. DOI: 10.1038/nsmb.2371


NMR chemical shifts and protein dynamics
Camilloni C, Vendruscolo M
FEBS JOURNAL, 2012-09, 529-529.


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
Nat Rev Drug Discov, 2012, 9, 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
Chem Commun (Camb), 2012, 79, 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
Chem Commun (Camb), 2012, 92, 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
J R Soc Interface, 2012, 77, 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
Phys Chem Chem Phys, 2012, 32, 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
Org Biomol Chem, 2012, 32, 6537-6546. DOI: 10.1039/C2OB25830G


Alignment of electronic energy levels at electrochemical interfaces.
Cheng J, Sprik M
Phys Chem Chem Phys, 2012, 32, 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
Photochem Photobiol, 2013-01, 1, 234-246. DOI: 10.1111/j.1751-1097.2012.01223.x


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
Chem Commun (Camb), 2013, 39, 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
Angew Chem Int Ed Engl, 2012, 37, 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
Angew Chem Int Ed Engl, 2012, 37, 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
Angew Chem Int Ed Engl, 2012, 37, 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
Chem Commun (Camb), 2012, 78, 9699-9701. DOI: 10.1039/C2CC35170F


Structural phases formed by NO2/CO co-adsorption on Au{111} surfaces.
Zhang T, King DA, Driver SM
J Chem Phys, 2012, 7, 74703-. 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
Angew Chem Int Ed Engl, 2012, 38, 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, 2012, 38, 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
Proc Natl Acad Sci U S A, 2012, 34, 13584-13589. DOI: 10.1073/pnas.1211550109


First-order rate-determining aggregation mechanism of p53 and its implications.
Wang G, Fersht AR
Proc Natl Acad Sci U S A, 2012, 34, 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
J Mol Biol, 2012, 3, 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, 2012, 34, 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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Note on naive Bayes based on binary descriptors in cheminformatics.
Townsend JA, Glen RC, Mussa HY
J Chem Inf Model, 2012, 10, 2494-2500. DOI: 10.1021/ci200303m


Language, semantics, and chemistry: Why computers need to say what we mean
Glen RC
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Natural language parsing for semantic science
Hawizy L, Lowe D, Barjat H, Jessop D, Murray-Rust P
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Can we build artificially intelligent chemists?
Murray-Rust P
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Template-directed dynamic combinatorial chemistry
Stefankiewicz AR, Sambrook M, Sanders JKM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Self-assembly of topologically complex architectures
Black SP, Sanders JKM, Nitschke JR, Stefankiewicz AR, Smulders MMJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Exploring activity landscapes through molecular reference structures
Marcus D, Mussa HY, Bender A, Glen RC
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Fragment-based approaches to difficult and less difficult targets
Abell C
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


A Local Rigid Body Framework for Global Optimization of Biomolecules
Halim Kusumaatmaja, Chris S Whittleston, and David J Wales
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct3004589


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 Biol, 2012, 8, 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
Phys Chem Chem Phys, 2012, 37, 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, 15, 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 Trans, 2012, 30, 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
Org Biomol Chem, 2012, 37, 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
J Biomol Struct Dyn, 2013, 5, 453-471. DOI: 10.1080/07391102.2012.706068


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
J Am Chem Soc, 2012, 37, 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
J Mol Biol, 2012, 02-Mar, 256-269. DOI: 10.1016/j.jmb.2011.12.020


Structural Basis for Efficient Chromophore Communication and Energy Transfer in a Constructed Didomain Protein Scaffold
James A J Arpino, Honorata Czapinska, Anna Piasecka, Wayne R Edwards, Paul Barker, Michal J Gajda, Matthias Bochtler, and D Dafydd Jones
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja301987h


The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.
Phadungsukanan W, Kraft M, Townsend JA, Murray-Rust P
J Cheminform, 2012, 1, 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
Org Lett, 2012, 16, 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, 2012, 32, 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
J Cell Biol, 2012, 3, 371-385. DOI: 10.1083/jcb.201202005


Fabrication of microgel particles with complex shape via selective polymerization of aqueous two-phase systems.
Ma S, Thiele J, Liu X, Bai Y, Abell C, Huck WT
Small, 2012, 15, 2356-2360. DOI: 10.1002/smll.201102715


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, 15, 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
Nat Chem, 2012-09, 9, 751-756. DOI: 10.1038/nchem.1407


Expanding the genetic code of Drosophila melanogaster.
Bianco A, Townsley FM, Greiss S, Lang K, Chin JW
Nat Chem Biol, 2012-09, 9, 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, -.


Theoretical Study of the Importance of the Spectator Groups on the Hydrolysis of Phosphate Triesters
José R Mora, Anthony J Kirby, and Faruk Nome
Journal_of_Organic_Chemistry DOI: 10.1021/jo301380v


Semantic physical science.
Murray-Rust P, Rzepa HS
J Cheminform, 2012, 1, 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
J Med Chem, 2012, 16, 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
Org Biomol Chem, 2012, 35, 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, 2012-08, 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
Bioorg Med Chem, 2012, 15, 4727-4736. DOI: 10.1016/j.bmc.2012.06.007


Reprogramming the Genetic Code
Chin J
PROTEIN SCIENCE, 2012-08, 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 Pathog, 2012, 8, e1002896-. DOI: 10.1371/journal.ppat.1002896


A different life?
Chin JW, You L
Curr Opin Chem Biol, 2012-08, 03-Apr, 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, 2012-08, 104-104.


Electronic shell structure in Ga12 icosahedra and the relation to the bulk forms of gallium.
Schebarchov D, Gaston N
Phys Chem Chem Phys, 2012, 28, 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
Chem Commun (Camb), 2012, 70, 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
Org Biomol Chem, 2012, 40, 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
J Am Chem Soc, 2012, 29, 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, 14, 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
Angew Chem Int Ed Engl, 2012, -. DOI: 10.1002/anie.201205558


"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
Org Lett, 2012, 15, 3920-3923. DOI: 10.1021/ol301673q


New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations
Frédérique Pourpoint, Xiao Hua, Derek S Middlemiss, Paul Adamson, Da Wang, Peter G Bruce, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/cm300662m


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
Angew Chem Int Ed Engl, 2012, -. DOI: 10.1002/anie.201205393


Structure and stability of charged clusters.
Miller MA, Bonhommeau DA, Heard CJ, Shin Y, Spezia R, Gaigeot MP
J Phys Condens Matter, 2012, 28, 284130-. DOI: 10.1088/0953-8984/24/28/284130


Lithiated Tertiary Carbanions Display Variable Coordination Modes: Evidence from DFT and NMR Studies
Mark A Vincent, Dr Alison Campbell Smith, Dr Morgan Donnard, Philip J Harford, Dr Joanna Haywood, Prof Ian H Hillier, Prof Jonathan Clayden and Dr Andrew E H Wheatley
Chemistry_-_A_European_Journal DOI: 10.1002/chem.201200734


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
Proc Natl Acad Sci U S A, 2012, 31, 12479-12484. DOI: 10.1073/pnas.1117799109


Photocontrol of tyrosine phosphorylation in mammalian cells via genetic encoding of photocaged tyrosine.
Arbely E, Torres-Kolbus J, Deiters A, Chin JW
J Am Chem Soc, 2012, 29, 11912-11915. DOI: 10.1021/ja3046958


Cocrystal dissociation and molecular demixing in the solid state.
Eddleston MD, Lloyd GO, Jones W
Chem Commun (Camb), 2012, 65, 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
Angew Chem Int Ed Engl, 2012, 34, 8560-8563. DOI: 10.1002/anie.201202183


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, 13, 2449-2461. DOI: 10.1021/cm300386d


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, 2012, 29, 10741-10748. DOI: 10.1021/la301350g


Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities
Judit Galcera, Tomislav Friscic, Katarzyna E Hejczyk, Laszlo Fabian, Stuart M Clarke, Graeme Day, Elies Molins, William Jones
CrystEngComm DOI: 10.1039/C2CE25550B


Applications of small molecule activators and inhibitors of quorum sensing in Gram-negative bacteria.
Galloway WR, Hodgkinson JT, Bowden S, Welch M, Spring DR
Trends Microbiol, 2012-09, 9, 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 Lett, 2012, 8, 4242-4246. DOI: 10.1021/nl302029p


Main group pyridyl-based ligands; strategies to mixed metal complexes.
Simmonds HR, Wright DS
Chem Commun (Camb), 2012, 69, 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
Ultramicroscopy, 2012-10, 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
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Ultrahigh-water-content supramolecular hydrogels exhibiting multistimuli responsiveness.
Appel EA, Loh XJ, Jones ST, Biedermann F, Dreiss CA, Scherman OA
J Am Chem Soc, 2012, 28, 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, 17, 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, 1, -. 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, 16, 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 Comput Biol, 2012, 7, e1002605-. DOI: 10.1371/journal.pcbi.1002605


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 Biol, 2012-07, 7, 120078-. DOI: 10.1098/rsob.120078


Seemingly anomalous angular distributions in H + D₂ reactive scattering.
Jankunas J, Zare RN, Bouakline F, Althorpe SC, Herráez-Aguilar D, Aoiz FJ
Science, 2012, 6089, 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
J Am Chem Soc, 2012, 30, 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
J Chem Phys, 2012, 24, 244101-. DOI: 10.1063/1.4720076


Decoding the energy landscape: extracting structure, dynamics and thermodynamics.
Wales DJ
Philos Trans A Math Phys Eng Sci, 2012, 1969, 2877-2899. DOI: 10.1098/rsta.2011.0208


Hydrodynamic trapping of molecules in lipid bilayers.
Jönsson P, McColl J, Clarke RW, Ostanin VP, Jönsson B, Klenerman D
Proc Natl Acad Sci U S A, 2012, 26, 10328-10333. DOI: 10.1073/pnas.1202858109


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Elemental composition of HULIS in the Pearl River Delta Region, China: results inferred from positive and negative electrospray high resolution mass spectrometric data.
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Quantitative Prediction of the Phase Diagram of DNA-Functionalized Nanosized Colloids
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Determination of structural fluctuations of proteins from structure-based calculations of residual dipolar couplings.
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Three-Dimensional Structures of Membrane Proteins from Genomic Sequencing
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High-throughput interrogation of ligand binding mode using a fluorescence-based assay.
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Rate Constants and Branching Ratios for the Reaction of CH Radicals with NH3: A Combined Experimental and Theoretical Study
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A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers.
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Multi-objective evolutionary design of adenosine receptor ligands.
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Separating the effects of internal friction and transition state energy to explain the slow, frustrated folding of spectrin domains.
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Reactions of substituted aspirins with amino acids
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The Importance of Attractive Three-Point Interaction in Enantioselective Surface Chemistry: Stereospecific Adsorption of Serine on the Intrinsically Chiral Cu{531} Surface
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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.
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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.
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Rapid distinction of intracellular and extracellular proteins using NMR diffusion measurements.
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Pressure-induced enhancement of magnetic-ordering temperature in an organic radical to 70 K: a magnetostructural correlation.
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Guanidinium binding modulates guest exchange within an [M4L6] capsule.
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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
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Effect of interaction specificity on the phase behaviour of patchy particles
Nicolas Dorsaz, Laura Filion, Frank Smallenburg, Daan Frenkel
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Trigger factor slows co-translational folding through kinetic trapping while sterically protecting the nascent chain from aberrant cytosolic interactions.
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Selenium-enhanced electron microscopic imaging of different aggregate forms of a segment of the amyloid β peptide in cells.
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Integrative self-sorting synthesis of a Fe8Pt6L24 cubic cage.
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Rotamers or diastereomers? An overlooked NMR solution.
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The interface of protein structure, protein biophysics, and molecular evolution
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The emergence of protein complexes: quaternary structure, dynamics and allostery. Colworth Medal Lecture.
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Microwave-assisted preparation of the quorum-sensing molecule 2-heptyl-3-hydroxy-4(1H)-quinolone and structurally related analogs.
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Mycobacterium tuberculosis cytochrome P450 enzymes: a cohort of novel TB drug targets.
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Lipids in biocalcification: contrasts and similarities between intimal and medial vascular calcification and bone by NMR.
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A general theory of DNA-mediated and other valence-limited interactions
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Asymmetric Homogeneous Hydrogenation in Flow using a Tube-in-Tube Reactor
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Changing computational research. The challenges ahead.
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Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
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Direct observation of the interconversion of normal and toxic forms of α-synuclein.
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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
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Crystal structure of a template-assembled synthetic G-quadruplex.
Nikan M, Patrick BO, Sherman JC
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A Prospective Cross-Screening Study on G-Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design
Marijn P A Sanders, Luc Roumen, Eelke van der Horst, J Robert Lane, Henry F Vischer, Jody van Offenbeek, Henk de Vries, Stefan Verhoeven, Ken Y Chow, Folkert Verkaar, Margot W Beukers, Ross McGuire, Rob Leurs, Adriaan P IJzerman, Jacob de Vlieg, Iwan J P de Esch, Guido J R Zaman, Jan P G Klomp, Andreas Bender, and Chris de Graaf
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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
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Releasing dye encapsulated in proteinaceous microspheres on conductive fabrics by electric current.
Shimanovich U, Perelshtein I, Cavaco-Paulo A, Gedanken A
ACS Appl Mater Interfaces, 2012, 6, 2926-2930. DOI: 10.1021/am3002132


Controlling the Folding and Substrate-Binding of Proteins Using Polymer Brushes
Rubenstein BM, Coluzza I, Miller MA
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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
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From A to B: a ride in the free energy surfaces of protein G domains suggests how new folds arise.
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Noncovalent interactions in acid-porphyrin complexes
Matthew J Webb, Nick Bampos
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Synthesis, Purification, and Characterization of Well-Defined All-Conjugated Diblock Copolymers PF8TBT-b-P3HT
Michael Sommer, Hartmut Komber, Sven Huettner, Rhiannon Mulherin, Peter Kohn, Neil C Greenham, and Wilhelm T S Huck
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Photoelectrochemical water oxidation with photosystem II integrated in a mesoporous indium-tin oxide electrode.
Kato M, Cardona T, Rutherford AW, Reisner E
J Am Chem Soc, 2012, 20, 8332-8335. DOI: 10.1021/ja301488d


In Vivo Tagging and Characterization of S-Glutathionylated Proteins by a Chemoenzymatic Method
Dr Bing-Yu Chiang, Dr Chi-Chi Chou, Fu-Tan Hsieh, Dr Shijay Gao, Jason Ching-Yao Lin, Sheng-Huang Lin, Tze-Chieh Chen, Prof Kay-Hooi Khoo and Prof Chun-Hung Lin
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Solid-state MAS NMR studies of Brønsted acid sites in zeolite H-Mordenite.
Huo H, Peng L, Gan Z, Grey CP
J Am Chem Soc, 2012, 23, 9708-9720. DOI: 10.1021/ja301963e


Metastable single-chain polymer nanoparticles prepared by dynamic cross-linking with nor-seco-cucurbit[10]uril
Eric A Appel, Jesus del Barrio, Joseph Dyson, Lyle Isaacs, Oren A Scherman
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New light on phosphate transfer from triesters.
Kirby AJ, Mora JR, Nome F
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Continuous Preparation of Arylmagnesium Reagents in Flow with Inline IR Monitoring
Brodmann T, Koos P, Metzger A, Knochel P, Ley SV
ORGANIC PROCESS RESEARCH & DEVELOPMENT, 2012-05, 5, 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 & DEVELOPMENT, 2012-05, 5, 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
Proc Natl Acad Sci U S A, 2012, 18, 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
Nat Mater, 2012-06, 6, 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, 16, -. DOI: 10.1063/1.4705307


Molecular biology. Reprogramming the genetic code.
Chin JW
Science, 2012, 6080, 428-429. DOI: 10.1126/science.1221761


Evolution of the potential energy landscape with static pulling force for two model proteins.
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J Phys Chem B, 2012, 29, 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, 6083, 934-937. DOI: 10.1126/science.1220671


Template-directed synthesis of multi-component organic cages in water
Artur R Stefankiewicz, Mark R Sambrook, Jeremy K M Sanders
Chemical_Science DOI: 10.1039/C2SC20347B


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
Phys Chem Chem Phys, 2012, 22, 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
J Am Chem Soc, 2012, 16, 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
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Microcalorimetry of oxygen adsorption on fcc Co{110}.
Liao K, Fiorin V, Jenkins SJ, King DA
Phys Chem Chem Phys, 2012, 20, 7528-7532. DOI: 10.1039/C2CP40549K


Phase behaviour of colloidal assemblies on 2D corrugated substrates
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Spontaneous dimerization of titin protein Z1Z2 domains induces strong nanomechanical anchoring.
Garcia-Manyes S, Badilla CL, Alegre-Cebollada J, Javadi Y, Fernández JM
J Biol Chem, 2012, 24, 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
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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
Org Biomol Chem, 2012, 30, 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, 2012, 22, 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
J R Soc Interface, 2012, 74, 2085-2096. DOI: 10.1098/rsif.2012.0130


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, 15, 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, 15, 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
Org Biomol Chem, 2012, 30, 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
Org Biomol Chem, 2012, 30, 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
Proc Natl Acad Sci U S A, 2012, 18, 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
Hum Mol Genet, 2012, 8, 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 Trans, 2012, 14, 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, 14, -. DOI: 10.1063/1.3701562


Electrochemically Induced Surface-Initiated Atom-Transfer Radical Polymerization
Bin Li, Dr Bo Yu, Prof Wilhelm T S Huck, Prof Feng Zhou and Prof Weimin Liu
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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
Org Biomol Chem, 2012, 30, 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
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Supramolecular Chemistry
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Diversity-oriented synthesis: producing chemical tools for dissecting biology.
O' Connor CJ, Beckmann HS, Spring DR
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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
Chem Commun (Camb), 2012, 28, 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
Org Biomol Chem, 2012, 13, 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
J Biol Chem, 2012, 15, 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
Angew Chem Int Ed Engl, 2012, 21, 5247-5251. DOI: 10.1002/anie.201108040


Failure of the random-phase-approximation correlation energy
Mori-Sanchez P, Cohen AJ, Yang WT
PHYS REV A, 2012, 4, -. 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 Trans, 2012, 19, 5919-5924. DOI: 10.1039/C2DT30274H


Coumarin-derived transformable fluorescent sensor for Zn2+.
Xu Z, Liu X, Pan J, Spring DR
Chem Commun (Camb), 2012, 39, 4764-4766. DOI: 10.1039/C2CC30963G


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
J PHARM SCI-US, 2012-04, 4, 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, 2012-04, 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
Eur J Med Chem, 2012-04, 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 Crystallogr Sect F Struct Biol Cryst Commun, 2012, Pt 4, 414-417. DOI: 10.1107/S1744309112009487


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, 2012-04, 4, 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
J Biol Chem, 2012, 24, 20748-20754. DOI: 10.1074/jbc.M112.350124


In silico inspired total synthesis of (-)-dolabriferol.
Currie RH, Goodman JM
Angew Chem Int Ed Engl, 2012, 19, 4695-4697. DOI: 10.1002/anie.201109080


Oxide/water interfaces: how the surface chemistry modifies interfacial water properties.
Gaigeot MP, Sprik M, Sulpizi M
J Phys Condens Matter, 2012, 12, 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
J Am Chem Soc, 2012, 14, 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, 2012-06, 18, 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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Automated extraction of reactions from the patent literature
Lowe DM, Murray-Rust P, Glen RC
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Oxide/water interfaces: How the surface chemistry modifies interfacial water properties
Gaigeot M-P, Sulpizi M, Sprik M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


New strategy fot the synthesis of highly substituted alkenes via copper-catalysed difunctionalization of alkynes
Suero MG, Bayle E, Collins BSL, Gaunt MJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Understanding the competing reactions of polyurethane foam formation: A computational study
Gibb JN, Goodman JM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Chemical site-selective radiolabelling of proteins using fluorosugars
Boutureira O, Bernardes GJL, Davis BG
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Chemical site-selective protein modification: Development of a traceless vascular targeting ADC for cancer therapy
Bernardes GJL, Neri D, Davis BG
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Building well-defined glycoproteins
Bernardes GJL, Davis BG
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Modulating protein-protein interactions with small molecules
O' Connor CJ, Spring DR
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Diversity-oriented synthesis of macrocyclic scaffolds
Beckmann HSG, Spring DR
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Azide-based macrocyclisation strategies towards functionalised stapled peptides
Lau YH, Spring DR
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


L-proline functionalized polymers as supported organocatalysts
Lu A, Smart TP, III ETH, Longbottom DA, O'Reilly RK
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Discovery of potent and selective adenosine receptor ligands via multi-objective design
Rodriguez D, Sotelo E, Gutierrez-de-Teran H, Bender A
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, -.


Residue-specific α-helix propensities from molecular simulation.
Best RB, de Sancho D, Mittal J
Biophys J, 2012, 6, 1462-1467. DOI: 10.1016/j.bpj.2012.02.024


The discovery of 2-fluoro-N-(3-fluoro-4-(5-((4-morpholinobutyl)amino)-1,3,4-oxadiazol-2-yl)phenyl)benzamide, a full agonist of the alpha-7 nicotinic acetylcholine receptor showing efficacy in the novel object recognition model of cognition enhancement.
Skidmore J, Atcha Z, Boucherat E, Castelletti L, Chen DW, Coppo FT, Cutler L, Dunsdon RM, Heath BM, Hutchings R, Hurst DN, Javed S, Martin S, Maskell ES, Norton D, Pemberton DJ, Redshaw S, Rutter R, Sehmi SS, Scoccitti T, Temple HE, Theobald P, Ward RW, Wilson DM
Bioorg Med Chem Lett, 2012, 10, 3531-3534. DOI: 10.1016/j.bmcl.2012.03.062


Identification of a series of 1,3,4-oxadiazol-2-amines as potent alpha-7 agonists with efficacy in the novel object recognition model of cognition.
Skidmore J, Atcha Z, Boucherat E, Castelletti L, Chen DW, Coppo FT, Cutler L, Dunsdon RM, Heath BM, Hutchings R, Hurst DN, Javed S, Martin S, Maskell ES, Norton D, Pemberton DJ, Redshaw S, Rutter R, Sehmi SS, Scoccitti T, Temple HE, Theobald P, Ward RW, Wilson DM
Bioorg Med Chem Lett, 2012, 10, 3560-3563. DOI: 10.1016/j.bmcl.2012.03.040


Formation of single-chain polymer nanoparticles in water through host-guest interactions.
Appel EA, Dyson J, del Barrio J, Walsh Z, Scherman OA
Angew Chem Int Ed Engl, 2012, 17, 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
Phys Chem Chem Phys, 2012, 10, 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
Org Biomol Chem, 2012, 10, 1962-1965. DOI: 10.1039/c2ob07099e


Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals
Dongpeng Yan, Amit Delori, Gareth O Lloyd, Bhavnita Patel, Tomislav Friscic, Graeme M Day, Dejan-Kresimir Bucar, William Jones, Jun Lu, Min Wei, David G Evans, Xue Duan
CrystEngComm DOI: 10.1039/C2CE25217A


From macroscopic measurements to microscopic mechanisms of protein aggregation.
Cohen SI, Vendruscolo M, Dobson CM, Knowles TP
J Mol Biol, 2012, 02-Mar, 160-171. DOI: 10.1016/j.jmb.2012.02.031


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, 11, 2224-2231. DOI: 10.1021/bi3001825


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
J Am Chem Soc, 2012, 10, 4790-4805. DOI: 10.1021/ja210871j


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
ASTROPHYS J SUPPL S, 2012-03, 1, -. 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
Antimicrobial Agents and Chemotherapy, 2012, 3, 1281-1290. DOI: 10.1128/AAC.05571-11


Using Density Functional Theory To Interpret the Infrared Spectra of Flexible Cyclic Phosphazenes
Adrian K King, David F Plant, and Peter Golding , Michael A Lawson and Paul B Davies
Journal_of_Physical_Chemistry_A DOI: 10.1021/jp209504h


The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties
Marialore Sulpizi, Marie-Pierre Gaigeot, and Michiel Sprik
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct2007154


Chelation-controlled molecular morphology: aminal to imine rearrangements.
Clegg JK, Harrowfield J, Kim Y, Lee YH, Lehn JM, Lim WT, Thuéry P
Dalton Trans, 2012, 15, 4335-4357. DOI: 10.1039/C2DT12250B


Coverage-Dependent Structural Evolution in the Interaction of NO2with Au{111}
Tianfu Zhang, Marco Sacchi, David A King, and Stephen M Driver
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp2097586


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
Angew Chem Int Ed Engl, 2012, 9, 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
Org Biomol Chem, 2012, 14, 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
J Am Chem Soc, 2012, 10, 4465-4468. DOI: 10.1021/ja209924v


Microfluidic platform for combinatorial synthesis in picolitre droplets
Ashleigh B Theberge, Estelle Mayot, Abdeslam El Harrak, Felix Kleinschmidt, Wilhelm T S Huck, Andrew D Griffiths
Lab_on_a_Chip DOI: 10.1039/C2LC21019C


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
Phys Rev E Stat Nonlin Soft Matter Phys, 2012-02, 2 Pt 1, 21502-.


5'-UTR RNA G-quadruplexes: translation regulation and targeting.
Bugaut A, Balasubramanian S
Nucleic Acids Res, 2012-06, 11, 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
Org Biomol Chem, 2012, 12, 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
J Cell Sci, 2012, Pt 10, 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
J Chem Inf Model, 2012, 3, 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
Org Biomol Chem, 2012, 12, 2447-2452. DOI: 10.1039/C2OB06954G


Monofunctionalised cucurbit[6]uril synthesis using imidazolium host-guest complexation.
Zhao N, Lloyd GO, Scherman OA
Chem Commun (Camb), 2012, 25, 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 Trans, 2012, 13, 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, 2012, 6, 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, 3, 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, 2, 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
Proc Natl Acad Sci U S A, 2012, 7, 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
NAT MATER, 2012-04, 4, 311-315. DOI: 10.1038/NMAT3246


Experimental approaches to identify cellular G-quadruplex structures and functions.
Di Antonio M, Rodriguez R, Balasubramanian S
Methods, 2012-05, 1, 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, 6069, 690-694. DOI: 10.1126/science.1215416


Adsorption Geometry Determines Catalytic Selectivity in Highly Chemoselective Hydrogenation of Crotonaldehyde on Ag(111)
Katrin Brandt, May E Chiu, David J Watson, Mintcho S Tikhov, and Richard M Lambert
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp208831h


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
J Am Chem Soc, 2012, 9, 3968-3971. DOI: 10.1021/ja210951z


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, 2, 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
ADV FUNCT MATER, 2012, 3, 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
J Chem Phys, 2012, 5, 54507-. DOI: 10.1063/1.3681364


A [2+2] cross-photodimerisation of photostable olefins via a three-component cocrystal solid solution.
Bučar DK, Sen A, Mariappan SV, MacGillivray LR
Chem Commun (Camb), 2012, 12, 1790-1792. DOI: 10.1039/c2cc15453f


Full configuration interaction perspective on the homogeneous electron gas
Shepherd JJ, Booth G, Gruneis A, Alavi A
PHYS REV B, 2012, 8, -. 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
J Phys Chem B, 2012, 9, 2842-2849. DOI: 10.1021/jp2110067


Proteome folding and aggregation.
Vendruscolo M
Curr Opin Struct Biol, 2012-04, 2, 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
Proc Natl Acad Sci U S A, 2012, 15, 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
Angew Chem Int Ed Engl, 2012, 11, 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
Curr Pharm Des, 2012, 9, 1266-1291.


The role of mechanochemistry and supramolecular design in the development of pharmaceutical materials
Amit Delori, Tomislav Friscic, William Jones
CrystEngComm DOI: 10.1039/C2CE06582G


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
Cell Stem Cell, 2012, 2, 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, 2012, 11, 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
Opt Lett, 2012, 3, 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
Eur J Med Chem, 2012-02, 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
Phys Rev E Stat Nonlin Soft Matter Phys, 2012-02, 02-Jan, 21502-.


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
J R Soc Interface, 2012, 72, 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
CHEM-EUR J, 2012-02, 6, 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, 3, 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, 3, 664A-664A.


Insights into Membrane Fusion from Molecular Dynamics Simulations of SNARE Proteins
Tek A, Bond PJ, Sansom MSP, Baaden M
BIOPHYSICAL JOURNAL, 2012, 3, 499A-499A.


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, 3, 441A-441A.


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, 3, 255A-255A.


Enhanced electrochromism in gyroid-structured vanadium pentoxide.
Scherer MR, Li L, Cunha PM, Scherman OA, Steiner U
Adv Mater, 2012, 9, 1217-1221. DOI: 10.1002/adma.201104272


Predicting the mechanism of phospholipidosis.
Lowe R, Mussa HY, Nigsch F, Glen RC, Mitchell JB
J Cheminform, 2012, 2-. DOI: 10.1186/1758-2946-4-2


Mechanistic insights into the BINOL-derived phosphoric acid-catalyzed asymmetric allylboration of aldehydes.
Grayson MN, Pellegrinet SC, Goodman JM
J Am Chem Soc, 2012, 5, 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
J Am Chem Soc, 2012, 3, 1617-1622. DOI: 10.1021/ja2078619


Density Functional Theory for Baxter's Sticky Hard Spheres in Confinement
Hansen-Goos H, Miller MA, Wettlaufer JS
PHYS REV LETT, 2012, 4, -. 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
Angew Chem Int Ed Engl, 2012, 4, 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
J Chem Phys, 2012, 3, 34506-. DOI: 10.1063/1.3677195


Probing the neutral graphene-ionic liquid interface: insights from molecular dynamics simulations.
Fedorov MV, Lynden-Bell RM
Phys Chem Chem Phys, 2012, 8, 2552-2556. DOI: 10.1039/C2CP22730D


Reprogramming the genetic code: from triplet to quadruplet codes.
Wang K, Schmied WH, Chin JW
Angew Chem Int Ed Engl, 2012, 10, 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
Org Lett, 2012, 3, 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
Bioorg Med Chem, 2012, 5, 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
J Am Chem Soc, 2012, 2, 979-987. DOI: 10.1021/ja206557y


Electrode screening by ionic liquids.
Lynden-Bell RM, Frolov AI, Fedorov MV
Phys Chem Chem Phys, 2012, 8, 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
Angew Chem Int Ed Engl, 2012, 8, 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
ANGEW CHEM INT EDIT, 2012, 9, 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
APPL PHYS LETT, 2012, 3, -. DOI: 10.1063/1.3678036


Atomistic molecular simulations of protein folding.
Best RB
Curr Opin Struct Biol, 2012-02, 1, 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
Chem Commun (Camb), 2012, 15, 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-ASYMMETR, 2012, 1, 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
J Chem Phys, 2012, 2, 24303-. DOI: 10.1063/1.3673318


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
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 2012, 8, 2498-2503. DOI: 10.1021/jp2107523


Isotropic High Field NMR Spectra of Li-Ion Battery Materials with Anisotropy >1 MHz
Hung I, Zhou LN, Pourpoint F, Grey CP, Gan ZH
J AM CHEM SOC, 2012, 4, 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
CHEM MATER, 2012, 1, 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 J ORG CHEM, 2012, 50-60. DOI: 10.3762/bjoc.8.5


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, 2, 578-585. DOI: 10.1021/bi201600g


Templated Dynamic Synthesis of a [3]Catenane
Fabien B L Cougnon, Nicholas A Jenkins, Dr G Dan Pantoş and Prof Jeremy K M Sanders
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201106885


Synthesis, Alignment, and Magnetic Properties of Monodisperse Nickel Nanocubes
Alec P LaGrow, Bridget Ingham, Soshan Cheong, Grant V M Williams, Christian Dotzler, Michael F Toney, David A Jefferson, Elena C Corbos, Peter T Bishop, James Cookson, and Richard D Tilley
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja210209r


Energy landscape of the prion protein helix 1 probed by metadynamics and NMR.
Camilloni C, Schaal D, Schweimer K, Schwarzinger S, De Simone A
Biophys J, 2012, 1, 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, 2012, 6, 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, 2012, 1, 365-369. DOI: 10.1002/chem.201100781


Inorganic monoliths in separation science: A review
Walsh Z, Paull B, Macka M
Analytica Chimica Acta, 2012, 28-47.


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, 3, 327-338.


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, 14, 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, Komber H, Huettner S, Mulherin R, Kohn P, Greenham NC, Huck WTS
Macromolecules, 2012, 10, 4142-4151.


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, Sommer J-U, Sommer M
Journal of the American Chemical Society, 2012, 10, 4790-4805.


Microfluidic platform for combinatorial synthesis in picolitre droplets
Theberge AB, Mayot E, El Harrak A, Kleinschmidt F, Huck WTS, Griffiths AD
Lab on a Chip - Miniaturisation for Chemistry and Biology, 2012, 7, 1320-1326.


"Investigation of ""On Water"" Conditions Using a Biphasic Fluidic Platform"
Mellouli S, Bousekkine L, Theberge AB, Huck WTS
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2012, 32, 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, 7, 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, 19, 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
CHEM SOC REV, 2012, 1, 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, 16, 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, 74, 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
Casein: Production, Uses and Health Effects, 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, 2012, -.


Graphene oxide microspheres prepared by a simple, one-step ultrasonication method
Sametband M, Shimanovich U, Gedanken A
New Journal of Chemistry, 2012, 1, 36-39.


A synthesis of the pseudopterosin A-F aglycone
Cooksey JP, Kocieński PJ, Schmidt AW, Snaddon TN, Kilner CA
Synthesis (Germany), 2012, 17, 2779-2785.


A Synthesis of the Pseudopterosin A-F Aglycone
Cooksey JP, Kocieński PJ, Schmidt AW, Snaddon TN, Kilner CA
Synthesis, 2012, -.


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, 4, -.


Understanding the multistate SET process in Ge-Sb-Te-based phase-change memory
Skelton JM, Loke D, Lee TH, Elliott SR
Journal of Applied Physics, 2012, 6, -.


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, 2, -.


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 Research, 2012, 10, 1886-1889.


Breaking the speed limits of phase-change memory
Loke D, Lee TH, Wang WJ, Shi LP, Zhao R, Yeo YC, Chong TC, Elliott SR
Science, 2012, 6088, 1566-1569.


On being green: Can flow chemistry help?
Ley SV
Chemical Record, 2012, 4, 378-390.


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, 2, 170-170.


A total synthesis of the ammonium ionophore, (-)-enniatin B
Hu DX, Bielitza M, Koos P, Ley SV
Tetrahedron Letters, 2012, 32, 4077-4079.


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, 9, 1805-1812.


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, 5, 1749-1759.


The Lab of the Future. the importance of remote monitoring and control
Hopkin MD, Baxendale IR, Ley SV
Chimica Oggi/Chemistry Today, 2012, 2, 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, 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, 2012, 4, 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, 2012, 9, 1402-1406.


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, 2012, 4, 635-647.


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.


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, 3, 251-255.


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 the United States of America, 2012, 50, -.


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, 21, -.


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, Scudo P, Fusco R, Wiersma DS
2012 IEEE Photonics Conference, IPC 2012, 2012, 127-128.


Biomimetic layer-by-layer assembly of artificial nacre.
Finnemore A, Cunha P, Shean T, Vignolini S, Guldin S, Oyen M, Steiner U
Nat Commun, 2012, 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, 4, -.


Ab initio study of Cu diffusion in α-cristobalite
Zelený M, Hegedüs J, Foster AS, Drabold DA, Elliott SR, Nieminen RM
New Journal of Physics, 2012, -.


Formation of spherical and non-spherical eutectic Gallium-Indium liquid-metal microdroplets in microfluidic channels at room temperature
Hutter T, Bauer W-AC, Elliott SR, Huck WTS
Advanced Functional Materials, 2012, 12, 2624-2631.


Exact spin-spin correlation function for the zero-temperature random-field Ising model
Handford TP, Perez-Reche FJ, Taraskin SN
J STAT MECH-THEORY E, 2012-01, -. 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 F-J, Taraskin SN
Journal of Statistical Mechanics: Theory and Experiment, 2012, 1, -.


Coverage-dependent structural evolution in the interaction of NO 2 with Au{111}
Zhang T, Sacchi M, King DA, Driver SM
Journal of Physical Chemistry C, 2012, 9, 5637-5645.


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, 3, 273-283.


Improved free-energy interpolation scheme for obtaining gas-phase reaction rates from ring-polymer molecular dynamics
Stecher T, Althorpe SC
Molecular Physics, 2012, 09-Oct, 875-883.


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
MOL PHYS, 2012, 4, 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
UK COLLOIDS 2011, 2012, 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, 1, 23-32.


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, 10, -.


(S)-(-)-1-Phenylethanaminium hexanoate
Wood MH, Clarke SM
Acta Crystallographica Section E: Structure Reports Online, 2012, 12, -.


Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities
Galcera J, Friščić T, Hejczyk KE, Fábián L, Clarke SM, Day GM, Molins E, Jones W
CrystEngComm, 2012, 23, 7898-7906.


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
Modern Tools for the Synthesis of Complex Bioactive Molecules, 2012, 359-393.


Concluding remarks
Lynden-Bell RM
Faraday Discussions, 2012, 465-471.


Adsorption geometry determines catalytic selectivity in highly chemoselective hydrogenation of crotonaldehyde on Ag(111)
Brandt K, Chiu ME, Watson DJ, Tikhov MS, Lambert RM
Journal of Physical Chemistry C, 2012, 7, 4605-4611.


Electrochemical sensing of volcanic gases
Roberts TJ, Braban CF, Oppenheimer C, Martin RS, Freshwater RA, Dawson DH, Griffiths PT, Cox RA, Saffell JR, Jones RL
Chemical Geology, 2012, 74-91.


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
ATMOS CHEM PHYS, 2012, 6, 3065-3114. DOI: 10.5194/acp-12-3065-2012


Probability based hERG blocker classifiers
Wang Z, Mussa HY, Lowe R, Glen RC, Yan A
Molecular Informatics, 2012, 9, 679-685.


Smoothing of the GB1 hairpin folding landscape by interfacial confinement
Bhattacharya A, Best RB, Mittal J
Biophysical Journal, 2012, 3, 596-600.


Peptide chain dynamics in light and heavy water: Zooming in on internal friction
Schulz JCF, Schmidt L, Best RB, Dzubiella J, Netz RR
Journal of the American Chemical Society, 2012, 14, 6273-6279.


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 Jr AD
Journal of Chemical Theory and Computation, 2012, 9, 3257-3273.


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 Jr AD
Biophysical Journal, 2012, 5, 1045-1051.


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, 8, 1897-1906.


Atomistic molecular simulations of protein folding
Best RB
Current Opinion in Structural Biology, 2012, 1, 52-61.


Lectures on Molecular- and Nano-scale Fluctuations in Water
Chandler D, Varilly P
"D. Chandler and P. Varilly, in Proceedings of the International School of Physics ""Enrico Fermi"", Vol 176, edited by F. Mallamace and H.E. Stanley (IOS, Amsterdam; SIF, Bologna, 2012), pages 75--111", 2012, -. DOI: 10.3254/978-1-61499-071-0-75


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, 2012, 11, 1542-1547.


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
Nat Biotechnol, 2012, 4, 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 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, 8, 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, 2, 1232-1268.


Minor pseudopilin self-assembly primes type II secretion pseudopilus elongation
Cisneros DA, Bond PJ, Pugsley AP, Campos M, Francetic O
EMBO Journal, 2012, 4, 1041-1053.


Structural basis for efficient chromophore communication and energy transfer in a constructed didomain protein scaffold
Arpino JAJ, Czapinska H, Piasecka A, Edwards WR, Barker P, Gajda MJ, Bochtler M, Jones DD
Journal of the American Chemical Society, 2012, 33, 13632-13640.


Continued surprises in the cytochrome c biogenesis story
Sawyer EB, Barker PD
Protein and Cell, 2012, 6, 405-409.


Using density functional theory to interpret the infrared spectra of flexible cyclic phosphazenes
King AK, Plant DF, Golding P, Lawson MA, Davies PB
Journal of Physical Chemistry A, 2012, 9, 2080-2088.


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, 42, -.


Sum frequency generation spectrum of a self-assembled monolayer containing two different methyl group orientations
Kett PJN, Casford MTL, Davies PB
Journal of Physical Chemistry Letters, 2012, 22, 3276-3280.


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, 2, 128-132.


Observations of stratosphere-troposphere coupling during major solar eclipses from FORMOSAT-3/COSMIC constellation
Wang K-Y, Liu C-H, Lee L-C, Braesicke P
Space Science Reviews, 2012, 01-Apr, 261-282.


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, 2012, 09-Oct, 2089-2097.


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, Haarmann F
Zeitschrift fur Anorganische und Allgemeine Chemie, 2012, 10, 1437-1445.


Triply triggered doxorubicin release from supramolecular nanocontainers
Loh XJ, Del Barrio J, Toh PPC, Lee T-C, Jiao D, Rauwald U, Appel EA, Scherman OA
Biomacromolecules, 2012, 1, 84-91.


Triggered insulin release studies of triply responsive supramolecular micelles
Loh XJ, Tsai M-H, Barrio JD, Appel EA, Lee T-C, Scherman OA
Polymer Chemistry, 2012, 11, 3180-3188.


Sustained release of proteins from high water content supramolecular polymer hydrogels
Appel EA, Loh XJ, Jones ST, Dreiss CA, Scherman OA
Biomaterials, 2012, 18, 4646-4652.


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
Journal of Physical Chemistry C, 2012, 47, 25044-25051.


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, 7, 2278-2281.


Isolation of cucurbit[n]uril homologues with imidazolium salts in a recyclable manner
Jiao D, Scherman OA
GREEN CHEMISTRY, 2012, 9, 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, 1, 181-186.


Enhanced electrochromism in gyroid-structured vanadium pentoxide
Scherer MRJ, Li L, Cunha PMS, Scherman OA, Steiner U
Advanced Materials, 2012, 9, 1217-1221.


A facile synthesis of dynamic supramolecular aggregates of cucurbit[n]uril (n=5-8) capped with gold nanoparticles in aqueous media
Lee T-C, Scherman OA
Chemistry - A European Journal, 2012, 6, 1628-1633.


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
Climatic Change: an interdisciplinary, international journal devoted to the description, causes and implications of climatic change, 2012, 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, 14, 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, Archibald A, Braesicke P, Telford P, Warwick N, Yang X, Pyle J
Geophysical Research Letters, 2012, 20, -.


Insights in the (un)structural organization of Bacillus pasteurii UreG, an intrinsically disordered GTPase enzyme
Zambelli B, Cremades N, Neyroz P, Turano P, Uversky VN, Ciurli S
Molecular BioSystems, 2012, 1, 220-228.


Noncovalent interactions in acid-porphyrin complexes
Webb MJ, Bampos N
Chemical Science, 2012, 7, 2351-2366.


Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. generalized born
Götz AW, Williamson MJ, Xu D, Poole D, Le Grand S, Walker RC
Journal of Chemical Theory and Computation, 2012, 5, 1542-1555.


Sequence-based prediction of protein solubility
Agostini F, Vendruscolo M, Tartaglia GG
Journal of Molecular Biology, 2012, 02-Mar, 237-241.


Proteome folding and aggregation
Vendruscolo M
Current Opinion in Structural Biology, 2012, 2, 138-143.


From macroscopic measurements to microscopic mechanisms of protein aggregation
Cohen SIA, Vendruscolo M, Dobson CM, Knowles TPJ
Journal of Molecular Biology, 2012, 02-Mar, 160-171.


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, 8, 1120-1127.


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, -.


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, 4, 281-292.


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 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, Szyperski TA, Vendruscolo M, Vernon R, Vranken WF, De Vries S, Vuister GW, Wu B, Yang Y, Bonvin AMJJ
Structure, 2012, 2, 227-236.


Anti-oligomer monoclonal antibodies reveal that protein aggregation modulates generalized physiological and pathological disturbances
Tayebi M, Vendruscolo M, David M
PRION, 2012, 77-78.


1H, 13C and 15N resonance assignments of human muscle acylphosphatase
Fusco G, De Simone A, Hsu S-TD, Bemporad F, Vendruscolo M, Chiti F, Dobson CM
Biomolecular NMR Assignments, 2012, 1, 27-29.


Protein structure validation using side-chain chemical shifts.
Sahakyan AB, Cavalli A, Vranken WF, Vendruscolo M
J Phys Chem B, 2012, 16, 4754-4759. DOI: 10.1021/jp2122054


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, 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 M-P, Sprik M
Journal of Chemical Theory and Computation, 2012, 3, 1037-1047.


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, 109-119.


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, 1-11.


Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO 2(110)
Cheng J, Sulpizi M, Vandevondele J, Sprik M
ChemCatChem, 2012, 5, 636-640.


Aqueous redox chemistry and the electronic band structure of liquid water
Adriaanse C, Cheng J, Chau V, Sulpizi M, Vandevondele J, Sprik M
Journal of Physical Chemistry Letters, 2012, 23, 3411-3415.


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, 10, 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, 20, 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
Nat Chem Biol, 2012-03, 3, 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, George SJ, Markvoort AJ, Smulders MMJ, Hilbers PAJ, Schenning APHJ, De Greef TFA, Meijer EW
Nature, 2012, 7382, 492-496.


Preparation of Fluoroolefins
Küehnel MF, Lentz D
Efficient Preparations of Fluorine Compounds, 2012, 315-333.


Seasonal differences of urban organic aerosol composition an ultra-high resolution mass spectrometry study
Rincón AG, Calvo AI, Dietzel M, Kalberer M
Environmental Chemistry, 2012, 3, 298-319.


Hygroscopic growth and cloud activation of pollen: A laboratory and modelling study
Griffiths PT, Borlace J-S, Gallimore PJ, Kalberer M, Herzog M, Pope FD
Atmospheric Science Letters, 2012, 4, 289-295.


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, 10, 2339-2348. DOI: 10.5194/amt-5-2339-2012


Stratospheric aerosol particles and solar-radiation management
Pope FD, Braesicke P, Grainger RG, Kalberer M, Watson IM, Davidson PJ, Cox RA
Nature Climate Change, 2012, 10, 713-719.


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, 11, 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, 11, 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
Methods, 2012, 1, 84-92.


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, 15, 7015-7039. DOI: 10.5194/acp-12-7015-2012


Efficient simulation of explicitly solvated proteins in the well-tempered ensemble
Deighan M, Bonomi M, Pfaendtner J
Journal of Chemical Theory and Computation, 2012, 7, 2189-2192.


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, 12, 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, 2, e31899-. DOI: 10.1371/journal.pone.0031899


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, 10, 860-860.


Supramolecular control over Diels-Alder reactivity by encapsulation and competitive displacement
Smulders MMJ, Nitschke JR
CHEM SCI, 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, 40, 16869-16876.


Hydrogen-bond stabilization in oxyanion holes: grand jete to three dimensions
Simon L, Goodman JM
ORG BIOMOL CHEM, 2012, 9, 1905-1913. DOI: 10.1039/C2OB06717J


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, -.


"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, -.


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, 2012, 3, -.


Templated dynamic synthesis of a [3]catenane
Cougnon FBL, Jenkins NA, Pantoş GD, Sanders JKM
Angewandte Chemie - International Edition, 2012, 6, 1443-1447.


Template-directed synthesis of multi-component organic cages in water
Stefankiewicz AR, Sambrook MR, Sanders JKM
Chemical Science, 2012, 7, 2326-2329.


Dynamic combinatorial libraries for the recognition of heavy metal ions
Klein JM, Saggiomo V, Reck L, Luning U, Sanders JKM
ORG BIOMOL CHEM, 2012, 1, 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, Smulders MMJ, Sanders JKM
Journal of the American Chemical Society, 2012, 1, 566-573.


Influenza neuraminidase: a druggable target for natural products.
Grienke U, Schmidtke M, von Grafenstein S, Kirchmair J, Liedl KR, Rollinger JM
Nat Prod Rep, 2012-01, 1, 11-36. DOI: 10.1039/c1np00053e


Transcription and replication of the Mononegavirales: An original molecular machine | Transcription et réplication des Mononegavirales: Une machine moléculaire originale
Blocquel D, Bourhis J-M, Éléouët J-F, Gerlier D, Habchi J, Jamin M, Longhi S, Yabukarski F
Virologie, 2012, 4, 225-257.


Structural disorder within paramyxovirus nucleoproteins and phosphoproteins.
Habchi J, Longhi S
Mol Biosyst, 2012-01, 1, 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 Mol Biol, 2012, 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 Mol Biol, 2012, 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
Mol Biosyst, 2012-01, 1, 392-410. DOI: 10.1039/c1mb05401e


Novel selective inhibitors of neutral endopeptidase: Discovery by screening and hit-to-lead optimisation
El Bakali J, Maingot L, Dumont J, Host H, Hocine A, Cousaert N, Dassonneville S, Leroux F, Deprez B, Deprez-Poulain R
MedChemComm, 2012, 4, 469-474.


Coarse graining Escherichia coli chemotaxis: from multi-flagella propulsion to logarithmic sensing.
Curk T, Matthäus F, Brill-Karniely Y, Dobnikar J
Adv Exp Med Biol, 2012, 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
Nat Chem, 2012-04, 4, 298-304. DOI: 10.1038/nchem.1250


Designer proteins: applications of genetic code expansion in cell biology.
Davis L, Chin JW
Nat Rev Mol Cell Biol, 2012-03, 3, 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
Nat Struct Mol Biol, 2012-01, 1, 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, 1, 137-147.


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
Proceedings of the National Academy of Sciences of the United States of America, 2012, 17, E1011-E1018.


Localizing internal friction along the reaction coordinate of protein folding by combining ensemble and single-molecule fluorescence spectroscopy
Borgia A, Wensley BG, Soranno A, Nettels D, Borgia MB, Hoffmann A, Pfeil SH, Lipman EA, Clarke J, Schuler B
Nature Communications, 2012, -.


Learning from Nature to design new biomolecules
Clarke J, Schief W
Current Opinion in Structural Biology, 2012, 4, 395-396.


Tropospheric bromine chemistry: Implications for present and pre-industrial ozone and mercury
Parrella JP, Jacob DJ, Liang Q, Zhang Y, Mickley LJ, Miller B, Evans MJ, Yang X, Pyle JA, Theys N, Van Roozendael M
Atmospheric Chemistry and Physics, 2012, 15, 6723-6740.


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, Owen SM, Pyle JA, Hewitt CN, MacKenzie AR
Geoscientific Model Development, 2012, 1, 193-221.


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, 2012, 25, 9797-9806.


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, 20, 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, 1, 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, 11, 4138-4152.


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, 2012-11, 11, 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, 11, 4441-4451.


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, 3, -.


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, 56, 7100-7102.


Developing drug molecules for therapy with carbon monoxide
Romao CC, Blattler WA, Seixas JD, Bernardes GJL
Chemical Society Reviews, 2012, 9, 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
Angew. Chem. Int. Ed., 2012, 4, 941-944. DOI: 10.1002/anie.201106527


"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, 6, 1432-1436.


Synthesis of 3,4-fused cycloalkanopyrroles by 1,3-dipolar cycloaddition
Kelly JM, Leeper FJ
Tetrahedron Letters, 2012, 7, 819-821.


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, 12, 3516-3521.


Copper-free click - A promising tool for pre-targeted PET imaging
Evans HL, Slade RL, Carroll L, Smith G, Nguyen Q-D, Iddon L, Kamaly N, Stöckmann H, Leeper FJ, Aboagye EO, Spivey AC
Chemical Communications, 2012, 7, 991-993.


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
CHEM SCI, 2012, 2, 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, 12, 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, Jiang M, Zeng D, Salager E, Best AS, Grey CP
Journal of Materials Chemistry, 2012, 38, 20605-20610.


Cu 2ONiO x nanocomposite as an inexpensive photocathode in photoelectrochemical water splitting
Lin C-Y, Lai Y-H, Mersch D, Reisner E
Chemical Science, 2012, 12, 3482-3487.


Colloidal metal oxide particles loaded with synthetic catalysts for solar H-2 production
Lakadamyali F, Kato M, Reisner E
FARADAY DISCUSS, 2012, 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, 8, 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, 6, 1365-1.37E+05.


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, -.


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, 11, e50192-. DOI: 10.1371/journal.pone.0050192


Nanobodies as structural probes of protein misfolding and fibril formation.
De Genst E, Dobson CM
Methods Mol Biol, 2012, 533-558. DOI: 10.1007/978-1-61779-968-6_34


Pinning down the water hexamer
Saykally RJ, Wales DJ
Science, 2012, 6083, 814-815.


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, 44-49.


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, 2012, 15-16, 1839-1848.


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, 18, 3068-3075.


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, 144-151.


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, 27, 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, 12, 5159-5165.


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, 37, 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, 112-127.


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, 152-157.


Catalytic versus stoichiometric dehydrocoupling using main group metals
Less RJ, Melen RL, Wright DS
RSC ADV, 2012, 6, 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, 2012, 2, 298-300.


Applications of small molecule activators and inhibitors of quorum sensing in Gram-negative bacteria
Galloway WRJD, Hodgkinson JT, Bowden S, Welch M, Spring DR
Trends in Microbiology, 2012, 9, 449-458.


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 WRJD, Pike KG, Wu W, Spring DR
Chemistry - A European Journal, 2012, 11, 3193-3198.


Two-directional synthesis as a tool for diversityoriented synthesis: Synthesis of alkaloid scaffolds
O'Connell KMG, Díaz-Gavilán M, Galloway WRJD, Spring DR
Beilstein Journal of Organic Chemistry, 2012, 850-860.


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, 13, 2590-2593.


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, 2012, 2, 290-294.


Accelerated aging: A low energy, solvent-free alternative to solvothermal and mechanochemical synthesis of metal-organic materials
Cliffe MJ, Mottillo C, Stein RS, Bučar D-K, Friščić T
Chemical Science, 2012, 8, 2495-2500.


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, 1, 79-84.


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, 9, 2462-2473. DOI: 10.1039/C2GC35799B


Understanding molecular simulation: From algorithms to applications
Frenkel D, Smit B
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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, 9-21.


Running Faster Together: Huge Speed up of Thermal Ratchets due to Hydrodynamic Coupling
Malgaretti P, Pagonabarraga I, Frenkel D
Physical Review Letters, 2012, 16, -.


Error analysis and correction for Lattice Boltzmann simulated flow conductance in capillaries of different shapes and alignments
Sengupta A, Hammond PS, Frenkel D, Boek ES
Journal of Computational Physics, 2012, 6, 2634-2640.


Controlling the temperature sensitivity of DNA-mediated colloidal interactions through competing linkages
Mognetti BM, Leunissen ME, Frenkel D
SOFT MATTER, 2012, 7, 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, 6, 518-522.


Coverage-dependent molecular tilt of carbon monoxide chemisorbed on Pt{110}: A combined LEED and DFT structural analysis
Karakatsani S, Ge Q, Gladys MJ, Held G, King DA
Surface Science, 2012, 03-Apr, 383-393.


Synthesis, alignment, and magnetic properties of monodisperse nickel nanocubes
Lagrow AP, Ingham B, Cheong S, Williams GVM, Dotzler C, Toney MF, Jefferson DA, Corbos EC, Bishop PT, Cookson J, Tilley RD
Journal of the American Chemical Society, 2012, 2, 855-858.


Constrained broyden dimer method with bias potential for exploring potential energy surface of multistep reaction process
Shang C, Liu Z-P
Journal of Chemical Theory and Computation, 2012, 7, 2215-2222.


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, 38, 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.


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
J MATER CHEM, 2012, 7, 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
Chemistry of Materials, 2012, 15, 2880-2893.


Investigation of cation ordering in triclinic sodium birnessite via Na-23 MAS NMR spectroscopy
Aldi KA, Cabana J, Sideris PJ, Grey CP
AMERICAN MINERALOGIST, 2012, 05-Jun, 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
J MATER CHEM, 2012, 18, 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, 38, 20482-20489. DOI: 10.1039/C2JM33183G


The nature and significance of protein aggregation phenomena
Dobson CM
PRION, 2012, 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
Nat Struct Mol Biol, 2012-01, 1, 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, 11, 2595-2604.


Role of elongation and secondary pathways in S6 amyloid fibril growth
Lorenzen N, Cohen SIA, Nielsen SB, Herling TW, Christiansen G, Dobson CM, Knowles TPJ, Otzen D
Biophysical Journal, 2012, 9, 2167-2175.


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, 15, -.


Prediction of variable translation rate effects on cotranslational protein folding.
O'Brien EP, Vendruscolo M, Dobson CM
Nat Commun, 2012, 868-. DOI: 10.1038/ncomms1850


Measuring the kinetics of amyloid fibril elongation using quartz crystal microbalances.
Buell AK, Dobson CM, Welland ME
Methods Mol Biol, 2012, 101-119. DOI: 10.1007/978-1-61779-551-0_8


The mechanics of nanometre-scale molecular contacts.
Busuttil K, Nikogeorgos N, Zhang Z, Geoghegan M, Hunter CA, Leggett GJ
Faraday Discuss, 2012, 325-341.


Structure-based identification of new high-affinity nucleosome binding sequences.
Battistini F, Hunter CA, Moore IK, Widom J
J Mol Biol, 2012, 01-Feb, 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
Org Biomol Chem, 2012, 30, 6022-6031. DOI: 10.1039/c2ob25372k


Solvent effects on chelate cooperativity
Hunter CA, Misuraca MC, Turega SM
Chemical Science, 2012, 2, 589-601.


Solvent effects of the structures of prenucleation aggregates of carbamazepine
Hunter CA, McCabe JF, Spitaleri A
CrystEngComm, 2012, 21, 7115-7117.


Selective guest recognition by a self-assembled paramagnetic cage complex.
Turega S, Whitehead M, Hall BR, Haddow MF, Hunter CA, Ward MD
Chem Commun (Camb), 2012, 22, 2752-2754. DOI: 10.1039/c2cc17369g


Relationship between molecular contact thermodynamics and surface contact mechanics.
Nikogeorgos N, Hunter CA, Leggett GJ
Langmuir, 2012, 51, 17709-17717. DOI: 10.1021/la304246e


Molecular probes of solvation phenomena.
Cabot R, Hunter CA
Chem Soc Rev, 2012, 9, 3485-3492. DOI: 10.1039/c2cs15287h


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.


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
Proc Natl Acad Sci U S A, 2012, 48, 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, 10, 2807-2811.


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 Trans, 2012, 8, 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
J Phys Chem B, 2012, 49, 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, 8, 2462-2469.


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
Proc Natl Acad Sci U S A, 2012, 46, 18755-18760. DOI: 10.1073/pnas.1209451109


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
Antimicrob Agents Chemother, 2012-01, 1, 324-331. DOI: 10.1128/AAC.05270-11


Pathway-selective sensitization of mycobacterium tuberculosis for target-based whole-cell screening
Abrahams GL, Kumar A, Savvi S, Hung AW, Wen S, Abell C, Barry III CE, Sherman DR, Boshoff HIM, Mizrahi V
Chemistry and Biology, 2012, 7, 844-854.


Ligand-Observed NMR in Fragment-Based Approaches
Śledź P, Abell C, Ciulli A
NMR of Biomolecules: Towards Mechanistic Systems Biology, 2012, 264-280.


One-step fabrication of supramolecular microcapsules from microfluidic droplets
Zhang J, Coulston RJ, Jones ST, Geng J, Scherman OA, Abell C
Science, 2012, 6069, 690-694.


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 - Miniaturisation for Chemistry and Biology, 2012, 24, 5279-5279.


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, 7428, 266-270.


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
PHYS CHEM CHEM PHYS, 2012, 10, 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, Roscoe HK, Obbard RW, Atkinson HM, Lee JD, Moller SJ, Carpenter LJ
Atmospheric Environment, 2012, 218-225.


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
ATMOS CHEM PHYS, 2012, 1, 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
Chemical Physics Letters, 2012, 56-61. DOI: 10.1016/j.cplett.2012.06.010


Computational Studies of Dielectric Permittivity Effects on Chemical Shifts of Alanine Dipeptide
Sahakyan AB
Chemical Physics Letters, 2012, 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, 10, e47889-. DOI: 10.1371/journal.pone.0047889


Combining simulation and experiment to map protein folding
Jonsson AL, Fersht AR, Daggett V
Comprehensive Biophysics, 2012, 1-18.


Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.
Reinhardt A, Doye JP, Noya EG, Vega C
J Chem Phys, 2012, 19, 194504-. DOI: 10.1063/1.4766362


Free energy landscapes for homogeneous nucleation of ice for a monatomic water model.
Reinhardt A, Doye JP
J Chem Phys, 2012, 5, 54501-. 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, 16, 7061-7070.


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, 2012, 09-Oct, 925-934. DOI: 10.1080/00268976.2012.681310


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, 4, 731-743.


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, 2012, 19, 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, 426-439.


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, 35, 11036-11045.


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, 2012, 20, 6148-6154. DOI: 10.1039/C2DT12415G


Amidocuprates for directed ortho cupration: Structural study, mechanistic investigation, and chemical requirements
Komagawa S, Usui S, Haywood J, Harford PJ, Wheatley AEH, Matsumoto Y, Hirano K, Takita R, Uchiyama M
Angewandte Chemie - International Edition, 2012, 48, 12081-12085.


Alkali/coinage metals - Organolithium, organocuprate chemistry
Harford PJ, Wheatley AEH
Organometallic Chemistry, 2012, 91-111.


Structure and bonding of the manganese(II) phosphide complex (t-BuPH 2)(ν 5-Cp)Mn{μ-(t-BuPH)} 2Mn(Cp)(t- BuPH 2)
Stokes FA, Less RJ, Haywood J, Melen RL, Thompson RI, Wheatley AEH, Wright DS, Johansson AJ, Kloo L
Organometallics, 2012, 1, 23-26.


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, 1, 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, 44, 36663-36672.


The role of mechanochemistry and supramolecular design in the development of pharmaceutical materials
Delori A, Frišić T, Jones W
CrystEngComm, 2012, 7, 2350-2362.


Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals
Yan D, Delori A, Lloyd GO, Patel B, Friščić T, Day GM, Bučar D-K, Jones W, Lu J, Wei M, Evans DG, Duan X
CrystEngComm, 2012, 16, 5121-5123.


Stratospheric water vapor and climate: Sensitivity to the representation in radiation codes
Maycock AC, Shine KP
Journal of Geophysical Research D: Atmospheres, 2012, 13, -.


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, 10, 4465-4468.


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 (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 2012, PART 2, 12-24.


Predicting genes involved in human cancer using network contextual information.
Rahmani H, Blockeel H, Bender A
J Integr Bioinform, 2012, 1, 210-. DOI: 10.2390/biecoll-jib-2012-210


Cheminformatics
Wegner JK, Sterling A, Guha R, Bender A, Faulon J-L, Hastings J, O'Boyle N, Overington J, Van Vlijmen H, Willighagen E
Communications of the ACM, 2012, 11, 65-75.


A prospective cross-screening study on G-protein-coupled receptors: Lessons learned in virtual compound library design
Sanders MPA, Roumen L, Van Der Horst E, Lane JR, Vischer HF, Van Offenbeek J, De Vries H, Verhoeven S, Chow KY, Verkaar F, Beukers MW, McGuire R, Leurs R, Ijzerman AP, De Vlieg J, De Esch IJP, Zaman GJR, Klomp JPG, Bender A, De Graaf C
Journal of Medicinal Chemistry, 2012, 11, 5311-5325.


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, 9, 1266-1291.


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, 3, 617-648.