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Andreas F. Tillack
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2020 – today
- 2023
- [j7]Althea T. Hansel-Harris
, Diogo Santos-Martins
Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results. J. Chem. Inf. Model. 63(7): 1858-1864 (2023) - [j6]Giulia Bianco, Matthew Holcomb
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species. J. Chem. Inf. Model. 63(17): 5631-5640 (2023) - 2022
- [j5]Leonardo Solis-Vasquez
Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking. Parallel Comput. 109: 102861 (2022) - 2021
- [j4]Jens Glaser
High-throughput virtual laboratory for drug discovery using massive datasets. Int. J. High Perform. Comput. Appl. 35(5) (2021) - [j3]Jérôme Eberhardt, Diogo Santos-Martins
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. J. Chem. Inf. Model. 61(8): 3891-3898 (2021) - 2020
- [j2]Lixiang Luo, Tjerk P. Straatsma, Luis Enrique Aguilar-Suárez
Pre-exascale accelerated application development: The ORNL Summit experience. IBM J. Res. Dev. 64(3/4): 11:1-11:21 (2020) - [j1]Atanu Acharya
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020) - [c3]Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack, Mathialakan Thavappiragasam, Josh Vincent Vermaas
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research. BCB 2020: 43:1-43:10 - [c2]Leonardo Solis-Vasquez
Parallelizing Irregular Computations for Molecular Docking. IA3@SC 2020: 12-21
2010 – 2019
- 2018
- [c1]Ada Sedova
Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation. WACCPD@SC 2018: 22-47
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