Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers
A message passing interface (MPI)-based implementation (Autodock4.lga.MPI) of the grid-based docking program Autodock4 has been developed to allow simultaneous and independent docking of multiple compounds on up to thousands of central processing units (CPUs) using the Lamarkian genetic algorithm. T...
Ausführliche Beschreibung
Bibliographische Detailangaben
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 6 vom: 30. Apr., Seite 1202-9
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| 1. Verfasser: |
Collignon, Barbara
(VerfasserIn) |
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| Weitere Verfasser: |
Schulz, Roland,
Smith, Jeremy C,
Baudry, Jerome |
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| Format: | Online-Aufsatz
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| Sprache: | English |
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| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry
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| Schlagworte: | Journal Article
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.
Proteins |
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