S. Legrand

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.

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..

Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking

Diogo Santos-Martins, Stefano Forli, Andreas F. Tillack, 2021, Parallel Comput..

Accelerating molecular dynamic simulation on graphics processing units

Vijay S. Pande, Vaidyanathan Vishal, Mike Houston, 2009, J. Comput. Chem..

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

Tai-Sung Lee, Darrin M York, Charles Lin, 2018, J. Chem. Inf. Model..

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..

The Effectiveness of a two-Layer Neural Network for Recommendations

Oleg Rybakov, Qian You, Eric T. Nalisnick, 2018, ICLR.