Agastya Bhati

According to our database, Agastya Bhati authored at least 9 papers between 2016 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Ensemble-Based Approaches Ensure Reliability and Reproducibility.

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

J. Chem. Inf. Model., November, 2023

TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.

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

J. Chem. Inf. Model., February, 2023

2022

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

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Ian D. Wall, Alan P. Graves, Darren V. S. Green, Peter V. Coveney

J. Chem. Inf. Model., 2022

2021

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.

Agastya P. Bhati, Shunzhou Wan, Dario Alfè, Austin R. Clyde, Mathis Bode, Li Tan, Mikhail Titov, André 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

CoRR, 2021

Scalable HPC & AI infrastructure for COVID-19 therapeutics.

Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha

Proceedings of the PASC '21: Platform for Advanced Scientific Computing Conference, 2021

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads.

Aymen Al Saadi, Dario Alfè, Yadu N. Babuji, Agastya Bhati, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Peter V. Coveney, Ian T. Foster, Tom Gibbs, Shantenu Jha, Kristopher Keipert, Dieter Kranzlmüller, Thorsten Kurth, Hyungro Lee, Zhuozhao Li, Heng Ma, Gerald Mathias, André Merzky, Alexander Partin, Arvind Ramanathan, Ashka Shah, Abraham C. Stern, Rick Stevens, Li Tan, Mikhail Titov, Anda Trifan, Aristeidis Tsaris, Matteo Turilli, Huub J. J. Van Dam, Shunzhou Wan, David Wifling, Junqi Yin

Proceedings of the ICPP 2021: 50th International Conference on Parallel Processing, Lemont, IL, USA, August 9, 2021

2020

Scalable HPC and AI Infrastructure for COVID-19 Therapeutics.

Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha

CoRR, 2020

2017

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

Shunzhou Wan, Agastya Bhati, Sarah Skerratt, Kiyoyuki Omoto, Veerabahu Shanmugasundaram, Sharan K. Bagal, Peter V. Coveney

J. Chem. Inf. Model., 2017

2016

FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures.

Derek Groen, Agastya Bhati, James J. Suter, James Hetherington, Stefan J. Zasada, Peter V. Coveney

Comput. Phys. Commun., 2016