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9 results in Authors: Agastya Bhati

Theoretical and Computational Chemistry

Working Paper

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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Citations

Biological and Medicinal Chemistry

Working Paper

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

Shunzhou Wan, Agastya Bhati, David Wright, Ian Wall, Alan Graves, Darren Green, Peter Coveney

Version 2 posted 19 April 2022

253

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Biological and Medicinal Chemistry

Working Paper

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Shunzhou Wan, Agastya Bhati, Alexander Wade, Dario Alfe, Peter Coveney

Version 2 posted 30 August 2021

365

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Biological and Medicinal Chemistry

Working Paper

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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Theoretical and Computational Chemistry

Working Paper

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

Hannes Loeffler, Shunzhou Wan, Marco Klähn, Agastya Bhati, Peter Coveney

Version 1 posted 26 April 2024

892

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Theoretical and Computational Chemistry

Working Paper

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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Biological and Medicinal Chemistry

Working Paper

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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Theoretical and Computational Chemistry

Working Paper

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility

Alexander Wade, Agastya Bhati, Shunzhou Wan, Peter Coveney

Version 1 posted 17 December 2021

1,007

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Citations

Theoretical and Computational Chemistry

Working Paper

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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9 results in Agastya Bhati in Authors: Agastya Bhati

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

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

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

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

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

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

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility

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

9 results in Authors: Agastya Bhati