Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors

Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors

(c) 2007 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 29(2008), 5 vom: 15. Apr., Seite 673-85
1. Verfasser: Wittayanarakul, Kitiyaporn (VerfasserIn)
Weitere Verfasser: Hannongbua, Supot, Feig, Michael
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2008
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. HIV Protease Inhibitors Ligands Protons Water 059QF0KO0R HIV Protease EC 3.4.23.-