gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Xin Yan1, Jiabo Li, Qiong Gu

  • 1Research Center for Drug Discovery, School of Pharmaceutical Sciences, Sun Yat-sen University, 132 East Circle at University City, Guangzhou, Guangdong, 510006, China.

Journal of Computational Chemistry
|April 15, 2014
PubMed

Keywords:
algorithmdrug discoverygraphic processing unitmolecular superimposingvirtual screening

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