Articles with public access mandates - Agastya P BhatiLearn more
Available somewhere: 26
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
Mandates: UK Engineering and Physical Sciences Research Council, UK Medical Research …
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
Mandates: US National Science Foundation, US Department of Energy, UK Medical Research …
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
Mandates: UK Engineering and Physical Sciences Research Council, UK Medical Research …
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
Mandates: US National Science Foundation, UK Engineering and Physical Sciences …
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
Mandates: UK Engineering and Physical Sciences Research Council
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
Mandates: UK Engineering and Physical Sciences Research Council, UK Medical Research …
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
Mandates: US Department of Energy, US National Institutes of Health, UK Medical …
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
Mandates: US Department of Energy, US National Institutes of Health, UK Medical …
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
Mandates: US National Science Foundation, US Department of Energy, UK Medical Research …
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
Mandates: US National Science Foundation, US Department of Energy, UK Engineering and …
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
Mandates: US Department of Energy, UK Medical Research Council, European Commission
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
Mandates: US National Science Foundation, UK Engineering and Physical Sciences …
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
Mandates: US National Science Foundation, US Department of Energy, UK Engineering and …
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
Mandates: Department of Science & Technology, India
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
Mandates: Department of Science & Technology, India
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
Mandates: UK Engineering and Physical Sciences Research Council, UK Medical Research …
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
Mandates: US National Science Foundation, US Department of Energy, UK Engineering and …
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
Mandates: US Department of Energy, UK Engineering and Physical Sciences Research …
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
Mandates: UK Engineering and Physical Sciences Research Council, UK Medical Research …
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
Mandates: UK Engineering and Physical Sciences Research Council, UK Medical Research …
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