Search research articles
Contact Us
Filters
Showing results (1-10 of 22) with videos related to
Page
of 3
Sort By:
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 Protocols
Agastya P Bhati, Peter V Coveney
Journal of Chemical Theory and Computation
|
December 16, 2024
Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations
Agastya P Bhati, Shunzhou Wan, Peter V Coveney
Journal of Chemical Theory and Computation
|
December 29, 2018
Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding
Agastya P Bhati, Shunzhou Wan, Peter V Coveney
Journal of Chemical Theory and Computation
|
October 20, 2023
Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions
Shunzhou Wan, Agastya P Bhati, Peter V Coveney
Journal of Biosciences
|
August 23, 2021
Pattern formation in <i>Passiflora incarnata</i>: An activator-inhibitor model
Agastya P Bhati, S Goyal, Ram Yadav, et al.
Journal of Chemical Theory and Computation
|
May 24, 2022
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility
Alexander D Wade, Agastya P Bhati, Shunzhou Wan, et al.
Journal of Chemical Theory and Computation
|
January 25, 2021
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing
Mateusz K Bieniek, Agastya P Bhati, Shunzhou Wan, et al.
Journal of Chemical Information and Modeling
|
November 15, 2023
Ensemble-Based Approaches Ensure Reliability and Reproducibility
Shunzhou Wan, Agastya P Bhati, Alexander D Wade, et al.
Interface Focus
|
November 12, 2020
Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction
Shunzhou 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 Integration
Agastya P Bhati, Shunzhou Wan, David W Wright, et al.
Page
of 3
Search research articles
Search
Showing results (1-10 of 22) with videos related to
Sort By:
Page
of 3
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 Protocols
Agastya P Bhati, Peter V Coveney
Journal of Chemical Theory and Computation
|
December 16, 2024
Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations
Agastya P Bhati, Shunzhou Wan, Peter V Coveney
Journal of Chemical Theory and Computation
|
December 29, 2018
Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding
Agastya P Bhati, Shunzhou Wan, Peter V Coveney
Journal of Chemical Theory and Computation
|
October 20, 2023
Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions
Shunzhou Wan, Agastya P Bhati, Peter V Coveney
Journal of Biosciences
|
August 23, 2021
Pattern formation in <i>Passiflora incarnata</i>: An activator-inhibitor model
Agastya P Bhati, S Goyal, Ram Yadav, et al.
Journal of Chemical Theory and Computation
|
May 24, 2022
Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility
Alexander D Wade, Agastya P Bhati, Shunzhou Wan, et al.
Journal of Chemical Theory and Computation
|
January 25, 2021
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing
Mateusz K Bieniek, Agastya P Bhati, Shunzhou Wan, et al.
Journal of Chemical Information and Modeling
|
November 15, 2023
Ensemble-Based Approaches Ensure Reliability and Reproducibility
Shunzhou Wan, Agastya P Bhati, Alexander D Wade, et al.
Interface Focus
|
November 12, 2020
Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction
Shunzhou 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 Integration
Agastya P Bhati, Shunzhou Wan, David W Wright, et al.
Page
of 3