Oscar R. Hernandez

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

John A. Gunnels, Julie C. Mitchell, Matthew B. Baker, 2020, ChemRxiv.

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

Duncan Poole, Leonardo Solis-Vasquez, Diogo Santos-Martins, 2020, BCB.

Performance Portability of Molecular Docking Miniapp On Leadership Computing Platforms

W. Elwasif, Oscar R. Hernandez, A. Scheinberg, 2020, 2020 IEEE/ACM International Workshop on Performance, Portability and Productivity in HPC (P3HPC).

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

John A. Gunnels, Julie C. Mitchell, Matthew B. Baker, 2020, Journal of chemical information and modeling.

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Duncan Poole, John A. Gunnels, Arvind Ramanathan, 2020, J. Chem. Inf. Model..

Workflows Community Summit 2022: A Roadmap Revolution

Patrick M. Widener, Luiz M. R. Gadelha, Rosa M. Badia, 2023, ArXiv.

High-throughput virtual laboratory for drug discovery using massive datasets

Matthew B. Baker, A. F. Tillack, J. Vermaas, 2021, Int. J. High Perform. Comput. Appl..

Supercomputing Pipelines Search for Therapeutics Against COVID-19

Matthew B. Baker, Swen Boehm, Jeff Larkin, 2020, Computing in Science & Engineering.

Using Python for Improved Productivity in HPC and Data Science Applications: the Time is Now

Matthew B. Baker, Vivek Sarkar, Oscar R. Hernandez, 2020 .