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Xiaohua Zhang, Sergio E. Wong and Felice C. Lightstone Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines Journal of Computational Chemistry 34

Article first published online: 23 JAN 2013 | DOI: 10.1002/jcc.23214

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A popular PC-based molecular docking program, AutoDock Vina, is modified and parallelized using an MPI and multithreading hybrid scheme, and potentially can be used on exascale machines without sacri- ficing accuracy. The resulting program scales up to more than 15K CPUs with a very low overhead cost.

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