Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors: TI Performance of the New Amber MD Package

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Bibliographic Details
Published in:Journal of computational chemistry 2016-04, Vol.37 (9), p.836-847
Main Authors: Su, Pin-Chih, Johnson, Michael E.
Format: Article
Language:English
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ISSN:0192-8651
DOI:10.1002/jcc.24274