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Recent Publications from the Theory Research Interest Group

Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu
XJ Zhang, C Shang, ZP Liu
– The Journal of Chemical Physics
(2017)
147,
152706
Exploiting sparsity in free energy basin-hopping
KH Sutherland-Cash, RG Mantell, DJ Wales
– Chemical Physics Letters
(2017)
685,
288
Prediction of early unplanned intensive care unit readmission in a UK tertiary-care hospital: A cross-sectional machine learning approach
T Desautels, R Das, J Calvert, M Trivedi, C Summers, DJ Wales, A Ercole
– BMJ Open
(2017)
7,
e017199
Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes.
CN Schlaffner, GJ Pirklbauer, A Bender, JS Choudhary
– Cell Syst
(2017)
5,
152
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors
F Svensson, A Bender, D Bailey
– J Med Chem
(2017)
Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling
O-O Oyetayo, O Méndez-Lucio, A Bender, H Kiefer
– Int J Pharm
(2017)
530,
165
Molecular Simulation of Thermo-osmotic Slip
R Ganti, Y Liu, D Frenkel
– Phys Rev Lett
(2017)
119,
038002
Optimal multivalent targeting of membranes with many distinct receptors.
T Curk, J Dobnikar, D Frenkel
– Proceedings of the National Academy of Sciences of the United States of America
(2017)
114,
7210
Energy landscapes and dynamics of glycine on Cu(110)
M Sacchi, DJ Wales, SJ Jenkins
– Phys. Chem. Chem. Phys.
(2017)
19,
16600
Exploring biomolecular energy landscapes.
JA Joseph, K Röder, D Chakraborty, RG Mantell, DJ Wales
– Chemical communications (Cambridge, England)
(2017)
53,
6974
Monte Carlo sampling for stochastic weight functions.
D Frenkel, KJ Schrenk, S Martiniani
– Proceedings of the National Academy of Sciences of the United States of America
(2017)
114,
6924
Machine learning landscapes and predictions for patient outcomes.
R Das, DJ Wales
– Royal Society open science
(2017)
4,
170175
Decoupled Associative and Dissociative Processesin Strong yet Highly Dynamic Host-Guest Complexes
EA Appel, F Biedermann, D Hoogland, J Del Barrio, MD Driscoll, S Hay, DJ Wales, OA Scherman
– Journal of the American Chemical Society
(2017)
Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
NS Blunt, GH Booth, A Alavi
– The Journal of Chemical Physics
(2017)
146,
244105
Numerical test of the Edwards conjecture shows that all packings are equally probable at jamming
S Martiniani, KJ Schrenk, K Ramola, B Chakraborty, D Frenkel
– Nature Physics
(2017)
Erratum: "Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method" [J. Chem. Phys. 146, 044107 (2017)].
G Jeanmairet, S Sharma, A Alavi
– The Journal of chemical physics
(2017)
146,
239901
NucliTrack: An integrated nuclei tracking application.
S Cooper, AR Barr, R Glen, C Bakal
– Bioinformatics (Oxford, England)
(2017)
Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat.
G Drakakis, KA Wafford, SC Brewerton, MJ Bodkin, DA Evans, A Bender
– ACS Chem Biol
(2017)
12,
1593
Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water
T Joutsuka, T Hirano, M Sprik, A Morita
– Physical chemistry chemical physics : PCCP
(2017)
Computational methodology for solubility prediction: Application to the sparingly soluble solutes.
L Li, T Totton, D Frenkel
– The Journal of chemical physics
(2017)
146,
214110