| 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 | 143 | 2014 |
| 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 | 141 | 2016 |
| 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 | 111 | 2010 |
| 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 | 83 | 2008 |
| 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 | 81 | 2016 |
| Ten simple rules for effective computational research JM Osborne, MO Bernabeu, M Bruna, B Calderhead, J Cooper, ... PLoS Computational Biology 10 (3), e1003506, 2014 | 56 | 2014 |
| 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 | 46 | 2013 |
| 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 | 45 | 2020 |
| 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 | 38 | 2015 |
| 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 | 31 | 2017 |
| 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 | 30 | 2015 |
| 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 | 28 | 2012 |
| 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 | 25 | 2020 |
| 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), 6017, 2019 | 25 | 2019 |
| 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 | 22 | 2009 |
| VECMAtk: a scalable verification, validation and uncertainty quantification toolkit for scientific simulations D Groen, H Arabnejad, V Jancauskas, WN Edeling, F Jansson, ... Philosophical Transactions of the Royal Society A 379 (2197), 20200221, 2021 | 21 | 2021 |
| 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 | 20 | 2015 |
| Mechanism of drug efficacy within the EGF receptor revealed by microsecond molecular dynamics simulation S Wan, DW Wright, PV Coveney Molecular cancer therapeutics 11 (11), 2394-2400, 2012 | 19 | 2012 |
| Introducing vecmatk-verification, validation and uncertainty quantification for multiscale and hpc simulations D Groen, RA Richardson, DW Wright, V Jancauskas, R Sinclair, ... Computational Science–ICCS 2019: 19th International Conference, Faro …, 2019 | 18 | 2019 |
| 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 | 18 | 2015 |
PV CoveneyUCL在 ucl.ac.uk 的电子邮件经过验证
