| 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, 2017 | 146 | 2017 |
| Rapid, precise, and reproducible prediction of peptide–MHC binding affinities from molecular dynamics that correlate well with experiment S Wan, B Knapp, DW Wright, CM Deane, PV Coveney Journal of chemical theory and computation 11 (7), 3346-3356, 2015 | 125 | 2015 |
| On the calculation of equilibrium thermodynamic properties from molecular dynamics PV Coveney, S Wan Physical Chemistry Chemical Physics 18 (44), 30236-30240, 2016 | 110 | 2016 |
| Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction S Wan, AP Bhati, SJ Zasada, PV Coveney Interface Focus 10 (6), 20200007, 2020 | 107 | 2020 |
| Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes S Wan, RH Stote, M Karplus The Journal of chemical physics 121 (19), 9539-9548, 2004 | 101 | 2004 |
| Rapid and reliable binding affinity prediction of bromodomain inhibitors: a computational study S Wan, AP Bhati, SJ Zasada, I Wall, D Green, P Bamborough, ... Journal of chemical theory and computation 13 (2), 784-795, 2017 | 86 | 2017 |
| The effect of mutations on drug sensitivity and kinase activity of fibroblast growth factor receptors: a combined experimental and theoretical study TD Bunney, S Wan, N Thiyagarajan, L Sutto, SV Williams, P Ashford, ... EBioMedicine 2 (3), 194-204, 2015 | 83 | 2015 |
| Uncertainty quantification in classical molecular dynamics S Wan, RC Sinclair, PV Coveney Philosophical Transactions of the Royal Society A 379 (2197), 20200082, 2021 | 78 | 2021 |
| Uncertainty quantification in alchemical free energy methods AP Bhati, S Wan, Y Hu, B Sherborne, PV Coveney Journal of chemical theory and computation 14 (6), 2867-2880, 2018 | 64 | 2018 |
| Toward an atomistic understanding of the immune synapse: Large-scale molecular dynamics simulation of a membrane-embedded TCR–pMHC–CD4 complex S Wan, DR Flower, PV Coveney Molecular immunology 45 (5), 1221-1230, 2008 | 56 | 2008 |
| Rapid and accurate ranking of binding affinities of epidermal growth factor receptor sequences with selected lung cancer drugs S Wan, PV Coveney Journal of the Royal Society Interface 8 (61), 1114-1127, 2011 | 47 | 2011 |
| Large‐scale molecular dynamics simulations of HLA‐A*0201 complexed with a tumor‐specific antigenic peptide: Can the α3 and β2m domains be neglected? S Wan, P Coveney, DR Flower Journal of computational chemistry 25 (15), 1803-1813, 2004 | 45 | 2004 |
| Peptide recognition by the T cell receptor: comparison of binding free energies from thermodynamic integration, Poisson–Boltzmann and linear interaction energy approximations S Wan, PV Coveney, DR Flower Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2005 | 44 | 2005 |
| Molecular basis of peptide recognition by the TCR: affinity differences calculated using large scale computing S Wan, PV Coveney, DR Flower The Journal of Immunology 175 (3), 1715-1723, 2005 | 44 | 2005 |
| Evaluation and characterization of Trk kinase inhibitors for the treatment of pain: reliable binding affinity predictions from theory and computation S Wan, AP Bhati, S Skerratt, K Omoto, V Shanmugasundaram, SK Bagal, ... Journal of Chemical Information and Modeling 57 (4), 897-909, 2017 | 43 | 2017 |
| Accuracy and precision of alchemical relative free energy predictions with and without replica‐exchange S Wan, G Tresadern, L Pérez‐Benito, H van Vlijmen, PV Coveney Advanced Theory and Simulations 3 (1), 1900195, 2020 | 41 | 2020 |
| Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high-performance computers AP Bhati, S Wan, D Alfè, AR Clyde, M Bode, L Tan, M Titov, A Merzky, ... Interface focus 11 (6), 20210018, 2021 | 38 | 2021 |
| Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor S Wan, PV Coveney Journal of computational chemistry 32 (13), 2843-2852, 2011 | 38 | 2011 |
| Impeccable: Integrated modeling pipeline for covid cure by assessing better leads AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik, A Brace, T Brettin, K Chard, ... Proceedings of the 50th International Conference on Parallel Processing, 1-12, 2021 | 37 | 2021 |
| Ensemble-based replica exchange alchemical free energy methods: the effect of protein mutations on inhibitor binding AP Bhati, S Wan, PV Coveney Journal of chemical theory and computation 15 (2), 1265-1277, 2018 | 37 | 2018 |
