| 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 | 153 | 2017 |
| 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 | 121 | 2020 |
| 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 | 87 | 2017 |
| 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 | 68 | 2018 |
| FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures D Groen, AP Bhati, J Suter, J Hetherington, SJ Zasada, PV Coveney Computer Physics Communications 207, 375-385, 2016 | 46 | 2016 |
| 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 | 45 | 2017 |
| 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 | 42 | 2021 |
| 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 | 41 | 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 |
| Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols AP Bhati, PV Coveney Journal of chemical theory and computation 18 (4), 2687-2702, 2022 | 30 | 2022 |
| Scalable HPC & AI infrastructure for COVID-19 therapeutics H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ... Proceedings of the Platform for Advanced Scientific Computing Conference, 1-13, 2021 | 25 | 2021 |
| Alchemical free energy estimators and molecular dynamics engines: accuracy, precision, and reproducibility AD Wade, AP Bhati, S Wan, PV Coveney Journal of Chemical Theory and Computation 18 (6), 3972-3987, 2022 | 24 | 2022 |
| TIES 20: Relative binding free energy with a flexible superimposition algorithm and partial ring morphing MK Bieniek, AP Bhati, S Wan, PV Coveney Journal of chemical theory and computation 17 (2), 1250-1265, 2021 | 23 | 2021 |
| Plas-5k: Dataset of protein-ligand affinities from molecular dynamics for machine learning applications DB Korlepara, CS Vasavi, S Jeurkar, PK Pal, S Roy, S Mehta, S Sharma, ... Scientific data 9 (1), 548, 2022 | 19 | 2022 |
| Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease S Wan, AP Bhati, AD Wade, D Alfè, PV Coveney Molecular Systems Design & Engineering 7 (2), 123-131, 2022 | 14 | 2022 |
| Temperature dependence of the stability of ion pair interactions, and its implications on the thermostability of proteins from thermophiles S Bikkina, AP Bhati, S Padhi, UD Priyakumar Journal of Chemical Sciences 129, 405-414, 2017 | 14 | 2017 |
| Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets AP Bhati, A Hoti, A Potterton, MK Bieniek, PV Coveney Journal of Chemical Theory and Computation 19 (11), 3359–3378, 2023 | 13 | 2023 |
| Ensemble simulations and experimental free energy distributions: Evaluation and characterization of isoxazole amides as SMYD3 inhibitors S Wan, AP Bhati, DW Wright, ID Wall, AP Graves, D Green, PV Coveney Journal of Chemical Information and Modeling 62 (10), 2561-2570, 2022 | 12* | 2022 |
| Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions S Wan, AP Bhati, PV Coveney Journal of Chemical Theory and Computation 19 (21), 7846-7860, 2023 | 10 | 2023 |
| Ensemble-based approaches ensure reliability and reproducibility S Wan, AP Bhati, AD Wade, PV Coveney Journal of Chemical Information and Modeling 63 (22), 6959-6963, 2023 | 9 | 2023 |
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