Department of Chemistry

Recent Publications

Efficient Characterization of Protein Cavities within Molecular Simulation Trajectories:trj_cavity
Teresa Paramo, Alexandra East, Diana Garzón, Martin B Ulmschneider, and Peter J Bond
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct401098b

Continuous Flow Chemistry: A Discovery Tool for New Chemical Reactivity Patterns
Steven V Ley, Jan Benedikt Metternich, Nikzad Nikbin, Jan Hartwig, Andreas Kirschning
Organic_and_Biomolecular_Chemistry DOI: 10.1039/C4OB00662C

A Study of the Optical Properties of Metal-doped Polyoxotitanium Cages and the Relationship to Metal-doped Titania
YaoKang Lv, Jun Cheng, Peter Matthews, Juan P Holgado, Janina Willkomm, Michal Leskes, Alexander Steiner, Dieter Fenske, Timothy C King, Paul Wood, Lihua Gan, Richard M Lambert, Dominic S Wright
Dalton_Transactions DOI: 10.1039/C4DT00555D

Accelerating Spirocyclic Polyketide Synthesis using Flow Chemistry
Dr Sean Newton, Dr Catherine F Carter, Dr Colin M Pearson, Leandrode C Alves, Dr Heiko Lange, Dr Praew Thansandote and Prof Steven V Ley
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201402056

Local Structure and Dynamics in the Na Ion Battery Positive Electrode Material Na3V2(PO4)2F3
Zigeng Liu, Yan-Yan Hu, Matthew T Dunstan, Hua Huo, Xiaogang Hao, Huan Zou, Guiming Zhong, Yong Yang, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/cm403728w

Reprogramming the Mechanism of Action of Chlorambucil by Coupling to a G-Quadruplex Ligand
Marco Di Antonio, Keith I E McLuckie, and Shankar Balasubramanian
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja5014344

Rare Individual Amyloid-β Oligomers Act on Astrocytes to Initiate Neuronal Damage
Priyanka Narayan, Kira M Holmström, Dong-Hyun Kim, Daniel J Whitcomb, Mark R Wilson, Peter St George-Hyslop, Nicholas W Wood, Christopher M Dobson, Kwangwook Cho, Andrey Y Abramov, and David Klenerman
Biochemistry DOI: 10.1021/bi401606f

Supramolecular Polymerization Promoted and Controlled through Self-sorting
Zehuan Huang, Liulin Yang, Yiliu Liu, Prof Zhiqiang Wang, Dr Oren A Scherman and Prof Xi Zhang
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201402817

Stability of Bicelles: A Simulation Study
Robert Vácha and Daan Frenkel
Langmuir DOI: 10.1021/la4048159

Symmetry Breaking and Broken Ergodicity in Full Configuration Interaction Quantum Monte Carlo
Robert E Thomas, Catherine Overy, George H Booth, and Ali Alavi
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct400835u