Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation. - Ada Sedova; Andreas F. Tillack; Arnold N. Tharrington (WACCPD@SC, 2018)

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research. - Scott LeGrand; Aaron Scheinberg; Andreas F. Tillack; Mathialakan Thavappiragasam; Josh Vincent Vermaas; Rupesh Agarwal; Jeff Larkin; Duncan Poole; Diogo Santos-Martins; Leonardo Solis-Vasquez; Andreas Koch 001; Stefano Forli; et al. (BCB, 2020)

Parallelizing Irregular Computations for Molecular Docking. - Leonardo Solis-Vasquez; Diogo Santos-Martins; Andreas F. Tillack; Andreas Koch 001; Jérôme Eberhardt; Stefano Forli (IA3@SC, 2020)

Pre-exascale accelerated application development: The ORNL Summit experience. - Lixiang Luo; Tjerk P. Straatsma; Luis Enrique Aguilar-Suárez; Ria Broer; Dmytro Bykov; Eduardo F. D'Azevedo; Shirin S. Faraji; Kalyana C. Gottiparthi; Coen de Graaf; James Austin Harris; Remco W. A. Havenith; Hans Jørgen Aagard Jensen; et al. (IBM J. Res. Dev., 2020)

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. - Atanu Acharya; Rupesh Agarwal; Matthew B. Baker; Jérôme Baudry; Debsindhu Bhowmik; Swen Böhm; Kendall G. Byler; Sam Yen-Chi Chen; Leighton Coates; Connor J. Cooper; Omar Demerdash; Isabella Daidone; et al. (J. Chem. Inf. Model., 2020)

High-throughput virtual laboratory for drug discovery using massive datasets. - Jens Glaser; Josh Vincent Vermaas; David M. Rogers 001; Jeff Larkin; Scott LeGrand; Swen Boehm; Matthew B. Baker; Aaron Scheinberg; Andreas F. Tillack; Mathialakan Thavappiragasam; Ada Sedova; Oscar R. Hernandez (Int. J. High Perform. Comput. Appl., 2021)

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. - Jérôme Eberhardt; Diogo Santos-Martins; Andreas F. Tillack; Stefano Forli (J. Chem. Inf. Model., 2021)

Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking. - Leonardo Solis-Vasquez; Andreas F. Tillack; Diogo Santos-Martins; Andreas Koch 001; Scott LeGrand; Stefano Forli (Parallel Comput., 2022)

Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results. - Althea T. Hansel-Harris; Diogo Santos-Martins; Niccolò Bruciaferri; Andreas F. Tillack; Matthew Holcomb; Stefano Forli (J. Chem. Inf. Model., 2023)

Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species. - Giulia Bianco; Matthew Holcomb; Diogo Santos-Martins; Andreas F. Tillack; Althea T. Hansel-Harris; Stefano Forli (J. Chem. Inf. Model., 2023)