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Recent Publications from the Theory Research Interest Group

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
The Intricate Case of Tetramethyleneethane: A FCIQMC Benchmark and Multireference Coupled Cluster Studies.
L Veis, A Antalík, Ö Legeza, A Alavi, J Pittner
– J Chem Theory Comput
(2018)
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)
Energy Landscapes for the Aggregation of Aβ17-42.
K Röder, DJ Wales
– Journal of the American Chemical Society
(2018)
140,
4018
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
eMolTox: prediction of molecular toxicity with confidence.
C Ji, F Svensson, A Zoufir, A Bender
– Bioinformatics (Oxford, England)
(2018)
Terahertz VRT spectroscopy of the water hexamer-d<inf>12</inf>prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
WTS Cole, JD Farrell, AA Sheikh, Ö Yönder, RS Fellers, MR Viant, DJ Wales, RJ Saykally
– Journal of Chemical Physics
(2018)
148,
ARTN 094301
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.
S Paricharak, O Méndez-Lucio, A Chavan Ravindranath, A Bender, AP IJzerman, GJP van Westen
– Briefings in bioinformatics
(2016)
19,
bbw105
Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas.
H Luo, A Alavi
– Journal of Chemical Theory and Computation
(2018)
14,
1403
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems.
HGA Burton, M Gross, AJW Thom
– Journal of Chemical Theory and Computation
(2018)
14,
607
Designing hierarchical molecular complexity: icosahedra of addressable icosahedra
SN Fejer, RG Mantell, DJ Wales
– Molecular Physics
(2018)
1
Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian
M Sprik
– Molecular Physics
(2018)
1
Common structural and pharmacophoric features of mPGES-1 and LTC4S.
NS Devi, P Paragi-Vedanthi, A Bender, M Doble
– Future Med Chem
(2018)
10,
259
A unified description of colloidal thermophoresis
J Burelbach, D Frenkel, I Pagonabarraga, E Eiser
– European Physical Journal E
(2018)
41,
7
Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110}
JB Rommel, DJ Wales
– Journal of Physical Chemistry C
(2018)
122,
782
Structure, thermodynamics, and rearrangement mechanisms in gold clusters-insights from the energy landscapes framework.
D Schebarchov, F Baletto, DJ Wales
– Nanoscale
(2018)
10,
2004
Power law tails in phylogenetic systems.
C Qin, LJ Colwell
– Proceedings of the National Academy of Sciences of the United States of America
(2018)
115,
690