Molecular docking parallel approaches based on MPI - Details

Author：

Chang, Shan (Chang, Shan.) | Kong, Ren (Kong, Ren.) | Li, Chunhua (Li, Chunhua.) | Chen, Weizu (Chen, Weizu.) | Wang, Cunxin (Wang, Cunxin.) Unfold

Indexed by：

EI Scopus PKU CSCD

Abstract：

Based　on　message　passing　interface　(MPI),　Autodock　code　is　modified　by　two　parallel　methods　and　applied　to　dock　small　molecules　XK263　to　target　HIV-1　protease.　The　acceleration　rate　and　parallel　efficiency　are　tested　with　different　number　of　nodes.　The　improved　Autodock　codes　show　a　satisfied　performance　during　docking　process.　Particularly,　Scheme　II　has　advantages　in　acceleration　rate　and　parallel　efficiency.

Keyword：

Message passing Genetic algorithms Parallel algorithms Application programming interfaces (API) Molecular dynamics

Author Community：

[ 1 ] [Chang, Shan]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China
[ 2 ] [Kong, Ren]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China
[ 3 ] [Li, Chunhua]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China
[ 4 ] [Chen, Weizu]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China
[ 5 ] [Wang, Cunxin]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China

Reprint Author's Address：

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A Parallel molecular docking approach based on message passing interface
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Source ：

Chinese Journal of Computational Physics

ISSN： 1001-246X

Year： 2008

Issue： 2

Volume： 25

Page： 241-246

Cited Count：

WoS CC Cited Count： 0

30 Days PV： 7

Affiliated Colleges：

环境与生命学部生命科学与生物工程学院

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