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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:

Complexation Forecasting Genetic algorithms Message passing Molecular modeling Proteins Ubiquitous computing

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

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年份: 2008

卷: 2

页码: 892-895

语种: 英文

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