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Cover Image, Volume 34, Issue 11 Journal of Computational Chemistry 34

Version of Record online: 20 MAR 2013 | DOI: 10.1002/jcc.23289

Thumbnail image of graphical abstract

The front cover illustrates the parallel molecular docking of large databases on the Sequoia, a petascale IBM Blue Gene/Q supercomputer at Lawrence Livermore National Laboratory. A mixed parallel scheme that combines MPI and multithreading is implemented by Xiaohua Zhang, Sergio E. Wong, and Felice C. Lightstone on page 915 in the Vina molecular docking program named VinaLC, where LC stands for Livermore Computing. Parallel performance analysis shows the code scales up to more than 15K CPUs with a very low overhead cost of 3.94%. One million flexible compound docking calculations take only 1.4 hours on about 15K CPUs. The picture shows ligands that have been docked into various receptors to form ligand-receptor complexes via calculations on the Sequoia.

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