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David W. Wright
David W. Wright
Centre for Computational Science, University College London
Verified email at ucl.ac.uk - Homepage
Title
Cited by
Cited by
Year
Computing clinically relevant binding free energies of HIV-1 protease inhibitors
DW Wright, BA Hall, OA Kenway, S Jha, PV Coveney
Journal of chemical theory and computation 10 (3), 1228-1241, 2014
1262014
Accurate ensemble molecular dynamics binding free energy ranking of multidrug-resistant HIV-1 proteases
SK Sadiq, DW Wright, OA Kenway, PV Coveney
Journal of chemical information and modeling 50 (5), 890-905, 2010
1052010
Rapid, accurate, precise, and reliable relative free energy prediction using ensemble based thermodynamic integration
AP Bhati, S Wan, DW Wright, PV Coveney
Journal of chemical theory and computation 13 (1), 210-222, 2016
1042016
Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases
SK Sadiq, D Wright, SJ Watson, SJ Zasada, I Stoica, PV Coveney
Journal of Chemical Information and Modeling 48 (9), 1909-1919, 2008
792008
Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)
SJ Perkins, DW Wright, H Zhang, EH Brookes, J Chen, TC Irving, ...
Journal of applied crystallography 49 (6), 1861-1875, 2016
572016
Ten simple rules for effective computational research
JM Osborne, MO Bernabeu, M Bruna, B Calderhead, J Cooper, ...
PLoS Computational Biology 10 (3), e1003506, 2014
502014
Loop Interactions and Dynamics Tune the Enzymatic Activity of the Human Histone Deacetylase 8
MBA Kunze, DW Wright, ND Werbeck, J Kirkpatrick, PV Coveney, ...
Journal of the American Chemical Society 135 (47), 17862–17868, 2013
422013
EasyVVUQ: a library for verification, validation and uncertainty quantification in high performance computing
RA Richardson, DW Wright, W Edeling, V Jancauskas, J Lakhlili, ...
Journal of open research software 8 (1), 2020
282020
SCT: a suite of programs for comparing atomistic models with small-angle scattering data
DW Wright, SJ Perkins
Journal of Applied Crystallography 48 (3), 2015
282015
Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase
DW Wright, SK Sadiq, G De Fabritiis, PV Coveney
Journal of the American Chemical Society 134 (31), 12885-12888, 2012
262012
An ensemble-based protocol for the computational prediction of helix–helix interactions in G Protein-coupled receptors using coarse-grained molecular dynamics
NA Altwaijry, M Baron, DW Wright, PV Coveney, A Townsend-Nicholson
Journal of Chemical Theory and Computation 13 (5), 2254-2270, 2017
252017
The solution structures of native and patient monomeric human IgA1 reveal asymmetric extended structures: implications for function and IgAN disease
GK Hui, DW Wright, OL Vennard, LE Rayner, M Pang, SC Yeo, J Gor, ...
Biochemical Journal 471 (2), 167-185, 2015
232015
Real science at the petascale
RS Saksena, B Boghosian, L Fazendeiro, OA Kenway, S Manos, ...
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2009
212009
Structure, dynamics, and function of the hammerhead ribozyme in bulk water and at a clay mineral surface from replica exchange molecular dynamics
JB Swadling, DW Wright, JL Suter, PV Coveney
Langmuir 31 (8), 2493-2501, 2015
192015
Building confidence in simulation: applications of EasyVVUQ
DW Wright, RA Richardson, W Edeling, J Lakhlili, RC Sinclair, ...
Advanced Theory and Simulations 3 (8), 1900246, 2020
182020
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4
DW Wright, S Wan, C Meyer, H Van Vlijmen, G Tresadern, PV Coveney
Scientific reports 9 (1), 1-15, 2019
182019
Mutation V111I in HIV-2 reverse transcriptase increases the fitness of the nucleoside analogue-resistant K65R and Q151M viruses
IP Deuzing, C Charpentier, DW Wright, S Matheron, J Paton, D Frentz, ...
Journal of Virology 89 (1), 833-843, 2015
172015
Introducing VECMAtk-verification, validation and uncertainty quantification for multiscale and HPC simulations
D Groen, RA Richardson, DW Wright, V Jancauskas, R Sinclair, ...
International Conference on Computational Science, 479-492, 2019
162019
Mechanism of Drug Efficacy Within the EGF Receptor Revealed by Microsecond Molecular Dynamics SimulationMechanism of Drug Efficacy in EGFR
S Wan, DW Wright, PV Coveney
Molecular cancer therapeutics 11 (11), 2394-2400, 2012
162012
High-throughput binding affinity calculations at extreme scales
J Dakka, M Turilli, DW Wright, SJ Zasada, V Balasubramanian, S Wan, ...
BMC bioinformatics 19 (18), 33-45, 2018
152018
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