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Journal of Chemical Theory and Computation|March 16, 2022
Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust ProtocolsAgastya P Bhati, Peter V CoveneyJournal of Chemical Theory and Computation|December 16, 2024
Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy CalculationsAgastya P Bhati, Shunzhou Wan, Peter V CoveneyJournal of Chemical Theory and Computation|December 29, 2018
Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor BindingAgastya P Bhati, Shunzhou Wan, Peter V CoveneyJournal of Chemical Theory and Computation|October 20, 2023
Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy PredictionsShunzhou Wan, Agastya P Bhati, Peter V CoveneyJournal of Chemical Theory and Computation|January 25, 2021
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring MorphingMateusz K Bieniek, Agastya P Bhati, Shunzhou Wan, et al.Journal of Chemical Theory and Computation|May 24, 2022
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and ReproducibilityAlexander D Wade, Agastya P Bhati, Shunzhou Wan, et al.Journal of Chemical Information and Modeling|November 15, 2023
Ensemble-Based Approaches Ensure Reliability and ReproducibilityShunzhou Wan, Agastya P Bhati, Alexander D Wade, et al.Interface Focus|November 12, 2020
Rapid, accurate, precise and reproducible ligand-protein binding free energy predictionShunzhou Wan, Agastya P Bhati, Stefan J Zasada, et al.Journal of Chemical Theory and Computation|December 21, 2016
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic IntegrationAgastya P Bhati, Shunzhou Wan, David W Wright, et al.Journal of Chemical Theory and Computation|April 22, 2018
Uncertainty Quantification in Alchemical Free Energy MethodsAgastya P Bhati, Shunzhou Wan, Yuan Hu, et al.Pageof 18