Concepedia

Agastya P. Bhati

AP

Statistics

Publications

22

Citations

777

H-Index

17

Active since

2016

Affiliations

University College London(Current)

University of Amsterdam

Brookhaven National Laboratory

University of Chicago

Argonne National Laboratory

Agastya P. Bhati is an author at University College London specializing in computational chemistry, drug discovery, and ligand binding.

ORCID

Publications per year

2016–2024

22

Publications

22

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration

Agastya P. Bhati, Shunzhou Wan, David W. Wright et al. · Journal of Chemical Theory and Computation · 2016 · 143 citations · Full text

, , +17

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study

Shunzhou Wan, Agastya P. Bhati, Stefan J. Zasada et al. · Journal of Chemical Theory and Computation · 2016 · 82 citations · Full text

, , +17

Uncertainty Quantification in Alchemical Free Energy Methods

Agastya P. Bhati, Shunzhou Wan, Yuan Hu et al. · Journal of Chemical Theory and Computation · 2018 · 72 citations · Full text

, , +17

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation

Shunzhou Wan, Agastya P. Bhati, S. Skerratt et al. · Journal of Chemical Information and Modeling · 2017 · 42 citations · Full text

, , +17

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, Austin Clyde et al. · arXiv (Cornell University) · 2021 · 42 citations · Full text

, , +13

1–5 of 22