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Department of Chemistry

Large scale parallelization in stochastic coupled cluster.
JS Spencer, VA Neufeld, WA Vigor, RST Franklin, AJW Thom
– The Journal of chemical physics
Empirical estimation of permutation-based metabolome-wide significance thresholds
A Peluso, T Ebbels, R Glen
Lattice models and Monte Carlo methods for simulating DNA origami self-assembly
A Cumberworth, A Reinhardt, D Frenkel
– Journal of Chemical Physics
Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs
HR Noori, LH Mervin, V Bokharaie, Ö Durmus, L Egenrieder, S Fritze, B Gruhlke, G Reinhardt, H-H Schabel, S Staudenmaier, NK Logothetis, A Bender, R Spanagel
– Nature communications
Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale
J-E Lee, JC Sang, M Rodrigues, AR Carr, MH Horrocks, S De, MN Bongiovanni, P Flagmeier, CM Dobson, DJ Wales, SF Lee, D Klenerman
– Nano Lett
Erratum: Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR) (Bioorganic & medicinal chemistry (2018) 26 18 (5006-5017) PII: S0968-0896(18)31826-1)
L Chang, M Xiao, L Yang, S Wang, S-Q Wang, A Bender, A Hu, Z-S Chen, B Yu, H-M Liu
– Bioorganic & medicinal chemistry
Mutational Basin-Hopping – Combined Structure and Sequence Optimisation for Biomolecules
K Röder, DJ Wales
– J Phys Chem Lett
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks
I Cortés-Ciriano, A Bender
– J Chem Inf Model
Analysis of the Ub to Ub-CR transition in ubiquitin
K Röder, DJ Wales
– Biochemistry
Topological Ring-Currents and Clar Sextets in Fully Benzenoid Hydrocarbons. II. Large Structures Containing More than 18 Rings
TK Dickens, RB Mallion
– The journal of physical chemistry. A
Topological Ring-Currents and Clar Sextets in Fully Benzenoid Hydrocarbons I. Structures with Fewer than 18 Rings.
TK Dickens, RB Mallion
– J Phys Chem A
Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity
F Svensson, A Zoufir, S Mahmoud, AM Afzal, I Smit, KA Giblin, PJ Clements, JT Mettetal, A Pointon, JS Harvey, N Greene, RV Williams, A Bender
– Chemical research in toxicology
Co-localization features for classification of tumors using mass spectrometry imaging
P Inglese, G dos Santos Correia, P Pruski, R Glen, Z Takats
Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation.
V Pandey, B Wang, CD Mohan, AR Raquib, S Rangappa, V Srinivasa, JE Fuchs, KS Girish, T Zhu, A Bender, L Ma, Z Yin, Basappa, KS Rangappa, PE Lobie
– Proceedings of the National Academy of Sciences of the United States of America
Correlation energies of the high-density spin-polarized electron gas to meV accuracy
M Ruggeri, PL Rios, A Alavi
– Physical Review B - Condensed Matter and Materials Physics
ARTN 161105
Prospectively Validated Proteochemometric Models for the Prediction of Small Molecule Binding to Bromodomain Proteins
KA Giblin, SJ Hughes, H Boyd, P Hansson, A Bender
– Journal of Chemical Information and Modeling
Effects of random pinning on the potential energy landscape of a supercooled liquid
SP Niblett, VK de Souza, RL Jack, DJ Wales
– Journal of Chemical Physics
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
T Sayer, M Sprik, C Zhang
– arXiv
Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics
WTS Cole, Ö Yönder, AA Sheikh, RS Fellers, MR Viant, RJ Saykally, JD Farrell, DJ Wales
– Journal of Physical Chemistry A
Proline provides site-specific flexibility for in vivo collagen
WY Chow, CJ Forman, D Bihan, AM Puszkarska, R Rajan, DG Reid, DA Slatter, LJ Colwell, DJ Wales, RW Farndale, MJ Duer
– Scientific reports