Agastya P Bhati

6PUBLICATIONS
10CO-AUTHORS
Medical bacteriologyBiomolecular modelling and designCheminformatics and quantitative structure-activity relationshipsComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Computational chemistry
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Publications (6)

|Sep 22, 2025
Rapid, accurate, and reproducible de novo prediction of resistance to antituberculars.

Xibei Zhang, Shunzhou Wan, Agastya P Bhati

|Feb 28, 2022
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease.

Shunzhou Wan, Agastya P Bhati, Alexander D Wade

|Dec 27, 2021
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers.

Agastya P Bhati, Shunzhou Wan, Dario Alfè

|Nov 12, 2020
Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction.

Shunzhou Wan, Agastya P Bhati, Stefan J Zasada

|Apr 22, 2018
Uncertainty Quantification in Alchemical Free Energy Methods.

Agastya P Bhati, Shunzhou Wan, Yuan Hu

|Dec 21, 2016
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration.

Agastya P Bhati, Shunzhou Wan, David W Wright

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Frequent Collaborators

6 joint publications

Shunzhou Wan

6 joint publications

Peter V Coveney

1 joint publications

David W Wright

1 joint publications

Yuan Hu