A Parallel molecular docking approach based on message passing interface - 文章详情页

作者：

Wang, Cun-Xin (Wang, Cun-Xin.) | Shan, Chang (Shan, Chang.) | Chen, Wei-Zu (Chen, Wei-Zu.) | Gong, Xin-Qi (Gong, Xin-Qi.) | Li, Chun-Hua (Li, Chun-Hua.)

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EI Scopus

摘要：

Molecular　docking　technology　is　an　important　tool　in　computer-aided　drug　discovery　and　structure　prediction　for　the　protein-ligand　complex.　In　this　work,　based　on　the　analysis　of　the　algorithm　of　the　widely　used　the　docking　program　AutoDock,　we　proposed　a　hybrid　parallel　method　using　the　message　passing　interface　(MPI)　library.　The　modified　programs　were　applied　to　dock　the　small　molecule　XK263　to　its　target　HIV-1　protease　with　different　number　of　processors.　Docking　results　indicate　that　the　parallel　codes　can　make　a　good　prediction　of　the　XK263-protease　complex　structure.　The　obtained　high　quality　parallel　speedup　and　efficiency　show　the　promising　improvement　of　our　method　for　future　applications　on　structure　prediction　of　protein　complex　and　drug　design.　©　2008　IEEE.

关键词：

Ubiquitous computing Message passing Genetic algorithms Forecasting Complexation Molecular modeling Proteins

作者机构：

[ 1 ] [Wang, Cun-Xin]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China
[ 2 ] [Shan, Chang]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China
[ 3 ] [Chen, Wei-Zu]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China
[ 4 ] [Gong, Xin-Qi]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China
[ 5 ] [Li, Chun-Hua]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China

通讯作者信息：

电子邮件地址：

cxwang@bjut.edu.cn

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