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)

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)

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; et al. (CoRR, 2020)

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; et al. (ICPP, 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; et al. (PASC, 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; et al. (CoRR, 2021)

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. - Shunzhou Wan; Agastya P. Bhati; David W. Wright 001; Ian D. Wall; Alan P. Graves; Darren V. S. Green; Peter V. Coveney (J. Chem. Inf. Model., 2022)

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., 2023)

Ensemble-Based Approaches Ensure Reliability and Reproducibility. - Shunzhou Wan; Agastya P. Bhati; Alexander D. Wade; Peter V. Coveney (J. Chem. Inf. Model., 2023)