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Publication search results
found 8 matches
- 2020
- 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
, John D. Eblen, Sally R. Ellingson, Stefano Forli
, Jens Glaser
, James C. Gumbart
, John Gunnels, Oscar R. Hernandez, Stephan Irle
, Daniel W. Kneller
, Andrey Kovalevsky
, Jeffrey M. Larkin, Travis J. Lawrence, Scott LeGrand, Shih-Hsien Liu
, Julie C. Mitchell, Gilchan Park, Jerry M. Parks
, Anna Pavlova, Loukas Petridis
, Duncan Poole, Line Pouchard, Arvind Ramanathan, David M. Rogers
, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova
, Yue Shen, Jeremy C. Smith
, Micholas Dean Smith
, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh Vincent Vermaas
, Van Quan Vuong
, Junqi Yin, Shinjae Yoo
, Mai Zahran, Laura Zanetti Polzi
:
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020) - 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, Stefano Forli, Oscar R. Hernandez, Jeremy C. Smith, Ada Sedova:
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research. BCB 2020: 43:1-43:10 - 2019
- Alexey V. Sulimov, Danil C. Kutov
, Vladimir B. Sulimov:
Supercomputer Docking. Supercomput. Front. Innov. 6(3): 26-50 (2019) - Alexey V. Sulimov, Danil C. Kutov
, Anna Gribkova
, Ivan S. Ilin, Anna Tashchilova, Vladimir B. Sulimov:
Search for Approaches to Supercomputer Quantum-Chemical Docking. RuSCDays 2019: 363-378 - 2018
- Danil C. Kutov
, Alexey V. Sulimov, Vladimir B. Sulimov:
Supercomputer Docking: Investigation of Low Energy Minima of Protein-Ligand Complexes. Supercomput. Front. Innov. 5(3): 134-137 (2018) - Alexey V. Sulimov, Danil C. Kutov
, Vladimir B. Sulimov:
Parallel Supercomputer Docking Program of the New Generation: Finding Low Energy Minima Spectrum. RuSCDays 2018: 314-330 - 2014
- Masahito Ohue
, Takehiro Shimoda, Shuji Suzuki, Yuri Matsuzaki, Takashi Ishida
, Yutaka Akiyama
:
MEGADOCK 4.0: an ultra-high-performance protein-protein docking software for heterogeneous supercomputers. Bioinform. 30(22): 3281-3283 (2014) - Sally R. Ellingson, Dakshanamurthy Sivanesan
, Milton Brown, Jeremy C. Smith
, Jérôme Baudry:
Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer. Concurr. Comput. Pract. Exp. 26(6): 1268-1277 (2014)
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