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Recent Publications from the Theory Research Interest Group

Structure, thermodynamics, and rearrangement mechanisms in gold clusters-insights from the energy landscapes framework.
D Schebarchov, F Baletto, DJ Wales
– Nanoscale
(2018)
Power law tails in phylogenetic systems.
C Qin, LJ Colwell
– Proceedings of the National Academy of Sciences of the United States of America
(2018)
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening.
Y Kong, A Bender, A Yan
– J Chem Inf Model
(2017)
DeepSynergy: Predicting anti-cancer drug synergy with Deep Learning.
K Preuer, RPI Lewis, S Hochreiter, A Bender, KC Bulusu, G Klambauer
– Bioinformatics (Oxford, England)
(2017)
Energy Landscape and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA.
D Chakraborty, DJ Wales
– J Phys Chem Lett
(2018)
9,
229
When droplets become stars: charged dielectric droplets beyond the Rayleigh limit.
MI Oh, A Malevanets, M Paliy, D Frenkel, S Consta
– Soft Matter
(2017)
13,
8781
Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions.
C Shang, X-J Zhang, Z-P Liu
– Physical chemistry chemical physics : PCCP
(2017)
19,
32125
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T kogej, O Engkvist, A Bender
– Journal of Chemical Information and Modeling
(2017)
60,
3902
A study of the dense uniform electron gas with high orders of coupled cluster.
VA Neufeld, AJW Thom
– The Journal of chemical physics
(2017)
147,
194105
Optimal Design of Experiments by Combining Coarse and Fine Measurements
AA Lee, MP Brenner, LJ Colwell
– Phys Rev Lett
(2017)
119,
208101
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T Kogej, O Engkvist, A Bender
– J Chem Inf Model
(2017)
57,
2741
Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates
M Eckhoff, D Schebarchov, DJ Wales
– J Phys Chem Lett
(2017)
8,
5402
Water adsorption on the P-rich GaP(100) surface: Optical spectroscopy from first principles
MM May, M Sprik
– arXiv:1710.08194
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
Properties of kinetic transition networks for atomic clusters and glassy solids.
JWR Morgan, D Mehta, DJ Wales
– Physical chemistry chemical physics : PCCP
(2017)
19,
25498
Pharmacological targeting of apelin impairs glioblastoma growth
E Harford-Wright, G Andre-Gregoire, KA Jacobs, L Treps, S Le Gonidec, HM Leclair, S Gonzalez-Diest, Q Roux, F Guillonneau, D Loussouarn, L Oliver, FM Vallette, F Foufelle, P Valet, AP Davenport, RC Glen, N Bidere, J Gavard
– Brain
(2017)
140,
2939
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
Exploiting sparsity in free energy basin-hopping
KH Sutherland-Cash, RG Mantell, DJ Wales
– Chemical Physics Letters
(2017)
685,
288
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)