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Molecular Docking Parallel Approaches Based on MPI
CHANG Shan, KONG Ren, LI Chunhua, CHEN Weizu, WANG Cunxin
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2008, 25 (2):
241-246.
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.
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