skip to content
 

Recent Publications from the Theory Research Interest Group

Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch
T Cragnolini, D Chakraborty, J Šponer, P Derreumaux, S Pasquali, DJ Wales
– The Journal of Chemical Physics
(2017)
147,
152715
Exploiting sparsity in free energy basin-hopping
KH Sutherland-Cash, RG Mantell, DJ Wales
– Chemical Physics Letters
(2017)
685,
288
Towards the mode of action of Strobilanthes crispus through integrated computational and experimental analyses
KK Wong, LH Mervin, A Mazzolari, A Bender, NS Yaacob
– Journal of Plant Biochemistry and Biotechnology
(2017)
26,
451
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
CJC Scott, AJW Thom
– The Journal of chemical physics
(2017)
147,
124105
Machine learning techniques for improving prediction of unplanned intensive care readmission
A Ercole, T Desautels, R Das, J Calvert, M Trivedi, C Summers, D Wales
(2017)
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
Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution
T Sayer, C Zhang, M Sprik
– The Journal of chemical physics
(2017)
147,
104702
Optimal Alignment of Structures for Finite and Periodic Systems.
M Griffiths, SP Niblett, DJ Wales
– Journal of Chemical Theory and Computation
(2017)
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)
139,
12985
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)
13,
848