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Recent Publications from the Theory Research Interest Group

Evolved Minimal Frustration in Multifunctional Biomolecules
K Röder, DJ Wales
– J Phys Chem B
(2018)
Tunneling-splittings from path-integral molecular dynamics using a Langevin thermostat
CL Vaillant, DJ Wales, SC Althorpe
– Journal of Chemical Physics
(2018)
148,
234102
Direct observation and rational design of nucleation behavior in addressable self-assembly
M Sajfutdinow, WM Jacobs, A Reinhardt, C Schneider, DM Smith
– Proceedings of the National Academy of Sciences of the United States of America
201806010
Extending in Silico Protein Target Prediction Models to Include Functional Effects
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
– Frontiers in Pharmacology
(2018)
9,
The energy landscapes of mini-dumbbell DNA octanucleotides
JS Klimavicz, K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
Theoretical prediction of thermal polarisation
P Wirnsberger, C Dellago, D Frenkel, A Reinhardt
– Phys. Rev. Lett.
120,
226001
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
M Gottardi, JD Tyzack, A Bender, N Cedergreen
– Aquatic toxicology (Amsterdam, Netherlands)
(2018)
201,
11
Loss surface of XOR artificial neural networks
D Mehta, X Zhao, EA Bernal, DJ Wales
– PHYSICAL REVIEW E
(2018)
97,
ARTN 052307
Conformal Regression for Quantitative Structure-Activity Relationship Modeling-Quantifying Prediction Uncertainty.
F Svensson, N Aniceto, U Norinder, I Cortes-Ciriano, O Spjuth, L Carlsson, A Bender
– J Chem Inf Model
(2018)
58,
1132
Controlling Cargo Trafficking in Multicomponent Membranes.
T Curk, P Wirnsberger, J Dobnikar, D Frenkel, A Šarić
– Nano Lett
(2018)
From sticky-hard-sphere to Lennard-Jones-type clusters
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Phys Rev E
(2018)
97,
043309
Exploring Energy Landscapes
DJ Wales
– Annu Rev Phys Chem
(2018)
69,
401
A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.
Y KalantarMotamedi, RT Eastman, R Guha, A Bender
– Malaria Journal
(2018)
17,
160
Pressure gradients fail to predict diffusio-osmosis.
Y Liu, R Ganti, D Frenkel
– J Phys Condens Matter
(2018)
30,
205002
The Intricate Case of Tetramethyleneethane: A FCIQMC Benchmark and Multireference Coupled Cluster Studies.
L Veis, A Antalík, Ö Legeza, A Alavi, J Pittner
– Journal of Chemical Theory and Computation
(2018)
14,
2439
Statistical and machine learning approaches to predicting protein-ligand interactions.
LJ Colwell
– Current opinion in structural biology
(2018)
49,
123
Comparative Analysis of Nanobody Sequence and Structure Data.
LS Mitchell, LJ Colwell
– Proteins
(2018)
Microbiome-host systems interactions: protective effects of propionate upon the blood-brain barrier.
L Hoyles, T Snelling, U-K Umlai, JK Nicholson, SR Carding, RC Glen, S McArthur
– Microbiome
(2018)
6,
55
Special Issue: Cheminformatics in Drug Discovery.
A Bender, N Brown
– ChemMedChem
(2018)
13,
467
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.
MJ Willatt, M Ceriotti, SC Althorpe
– The Journal of chemical physics
(2018)
148,
102336