Molecular docking parallel approaches based on MPI - 文章详情页

作者：

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

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EI Scopus PKU CSCD

摘要：

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.

关键词：

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

作者机构：

[ 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

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