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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Peter V. Coveney

5 results in Authors: Peter V. Coveney

Theoretical and Computational Chemistry

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Agastya P Bhati, Peter V. Coveney

Version 2 posted 02 March 2022

507

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Theoretical and Computational Chemistry

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney

Version 1 posted 14 March 2022

187

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Theoretical and Computational Chemistry

Which corners to cut? Guidelines on choosing optimal settings to maximise sampling with limited computational resources

Peter V. Coveney, Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade

Version 1 posted 05 August 2022

182

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2

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Biological and Medicinal Chemistry

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

451

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Biological and Medicinal Chemistry

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Agastya Prakash Bhati, Shunzhou Wan, Peter V. Coveney

Version 1 posted 11 July 2024

169

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