Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems.

Hudson, Phillip S; Woodcock, H Lee; Boresch, Stefan

Hudson, Phillip S; Woodcock, H Lee; Boresch, Stefan.

Afiliação

Hudson PS; Department of Chemistry, University of South Florida , 4202 East Fowler Avenue, CHE205, Tampa, Florida 33620-5250, United States.
Woodcock HL; Department of Chemistry, University of South Florida , 4202 East Fowler Avenue, CHE205, Tampa, Florida 33620-5250, United States.
Boresch S; Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna , Währingerstraße 17, A-1090 Vienna, Austria.

J Phys Chem Lett ; 6(23): 4850-6, 2015 Dec 03.

Article em En | MEDLINE | ID: mdl-26539729