Agastya P Bhati

Publication Activity (10 Years)

Years Active: 2016-2021
Publications (10 Years): 5

Top Topics

Convolutional Neural Network

Respiratory Syndrome Coronavirus

Binding Protein

Molecular Dynamics

Top Venues

Interface focus

Journal of chemical theory and computation

Molecular systems design & engineering

This page only lists publications with an associated author ORCID identifier.

Publications

Agastya P Bhati, Shunzhou Wan, Dario Alfè, Austin R Clyde, Mathis Bode, Li Tan, Mikhail Titov, Andre Merzky, Matteo Turilli, Shantenu Jha, Roger R Highfield, Walter Rocchia, Nicola Scafuri, Sauro Succi, Dieter Kranzlmüller, Gerald Mathias, David Wifling, Yann Donon, Alberto Di Meglio, Sofia Vallecorsa, Heng Ma, Anda Trifan, Arvind Ramanathan, Tom Brettin, Alexander Partin, Fangfang Xia, Xiaotan Duan, Rick Stevens, Peter V Coveney
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers. Interface focus 11 (6) (2021)
Shunzhou Wan, Agastya P Bhati, Alexander D Wade, Dario Alfè, Peter V Coveney
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease. Molecular systems design & engineering 7 (2) (2021)
Shunzhou Wan, Agastya P Bhati, Stefan J Zasada, Peter V Coveney
Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction. Interface focus 10 (6) (2020)
Agastya P Bhati, Shunzhou Wan, Yuan Hu, Brad Sherborne, Peter V Coveney
Uncertainty Quantification in Alchemical Free Energy Methods. Journal of chemical theory and computation 14 (6) (2018)
Agastya P Bhati, Shunzhou Wan, David W Wright, Peter V Coveney
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration. Journal of chemical theory and computation 13 (1) (2016)