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| Hauptseite > Publikationsdatenbank > Intelligent HTC for Committor Analysis > print |
| 001 | 889105 | ||
| 005 | 20210127115253.0 | ||
| 024 | 7 | _ | |a 10.5281/ZENODO.4382017 |2 doi |
| 024 | 7 | _ | |a 2128/26664 |2 Handle |
| 037 | _ | _ | |a FZJ-2021-00035 |
| 041 | _ | _ | |a en |
| 088 | _ | _ | |a PRACE WP297 |2 Other |
| 100 | 1 | _ | |a O'Cais, Alan |0 P:(DE-Juel1)143791 |b 0 |e Corresponding author |u fzj |
| 245 | _ | _ | |a Intelligent HTC for Committor Analysis |
| 260 | _ | _ | |c 2020 |
| 300 | _ | _ | |a 8 p. |
| 336 | 7 | _ | |a report |2 DRIVER |
| 336 | 7 | _ | |a REPORT |2 ORCID |
| 336 | 7 | _ | |a Report |0 10 |2 EndNote |
| 336 | 7 | _ | |a Book |0 PUB:(DE-HGF)3 |2 PUB:(DE-HGF) |m book |
| 336 | 7 | _ | |a Output Types/Report |2 DataCite |
| 336 | 7 | _ | |a TECHREPORT |2 BibTeX |
| 336 | 7 | _ | |a Internal Report |b intrep |m intrep |0 PUB:(DE-HGF)15 |s 1609859178_7932 |2 PUB:(DE-HGF) |
| 490 | 0 | _ | |a PRACE White Paper |v 297 |
| 520 | _ | _ | |a Committor analysis is a powerful, but computationally expensive, tool to study reaction mechanisms in complex systems. The committor can also be used to generate initial trajectories for transition path sampling, a less-expensive technique to study reaction mechanisms. The main goal of the project was to facilitate an implementation of committor analysis in the software application OpenPathSampling (http://openpathsampling.org/) that is performance portable across a range of HPC hardware and hosting sites. We do this by the use of hardware-enabled MD engines in OpenPathSampling coupled with a custom library extension to the data analytics framework Dask (https://dask.org/) that allows for the execution of MPI-enabled tasks in a steerable High Throughput Computing workflow. The software developed here is being used to generate initial trajectories to study a conformational change in the main protease of the SARS-CoV-2 virus, which causes COVID-19. This conformational change may regulate the accessibility of the active site of the main protease, and a better understanding of its mechanism could aid drug design. |
| 536 | _ | _ | |a 511 - Computational Science and Mathematical Methods (POF3-511) |0 G:(DE-HGF)POF3-511 |c POF3-511 |f POF III |x 0 |
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| 588 | _ | _ | |a Dataset connected to DataCite |
| 700 | 1 | _ | |a Bialczak, Milosz |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Swenson, David |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Uchronsk, Mariusz |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Wlodarczyk, Adam |0 P:(DE-HGF)0 |b 4 |
| 773 | _ | _ | |a 10.5281/ZENODO.4382017 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/889105/files/WP297.pdf |y OpenAccess |
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| 914 | 1 | _ | |y 2020 |
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