Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI)

Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI)

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 36(2015), 25 vom: 30. Sept., Seite 1859-73
1. Verfasser: Su, Pin-Chih (VerfasserIn)
Weitere Verfasser: Tsai, Cheng-Chieh, Mehboob, Shahila, Hevener, Kirk E, Johnson, Michael E
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2015
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Comparative Study Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't enoyl acyl reductase (FabI), implicit solvent models molecular dynamics quantum mechanics/molecular mechanics radii sets Benzimidazoles Enzyme Inhibitors mehr... Ligands benzimidazole E24GX49LD8 Enoyl-(Acyl-Carrier-Protein) Reductase (NADH) EC 1.3.1.9
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