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

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

© 2015 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 9 vom: 05. Apr., Seite 836-47
1. Verfasser: Su, Pin-Chih (VerfasserIn)
Weitere Verfasser: Johnson, Michael E
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't benzimidazole-based inhibitors enoyl acyl reductase (FabI), explicit solvent models free energy calculation halogen bond implicit solvent models thermodynamic integration Benzimidazoles mehr... Enzyme Inhibitors Halogens Enoyl-CoA Hydratase EC 4.2.1.17
Online verfügbar Volltext