Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors - researchr publication

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Pin-Chih Su, Michael E. Johnson. Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors. Journal of Computational Chemistry, 37(9):836-847, 2016. [doi]

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