Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching.

Hudson, Phillip S; Boresch, Stefan; Rogers, David M; Woodcock, H Lee.

Afiliação

Hudson PS; Department of Chemistry , University of South Florida , 4202 East Fowler Avenue, CHE205 , Tampa , Florida 33620-5250 , United States.
Boresch S; Laboratory of Computational Biology , National Institutes of Health, National Heart, Lung and Blood Institute , 12 South Drive Rm 3053 , Bethesda , Maryland 20892-5690 , United States.
Rogers DM; Faculty of Chemistry, Department of Computational Biological Chemistry , University of Vienna , Währingerstraße 17 , A-1090 Vienna , Austria.
Woodcock HL; Department of Chemistry , University of South Florida , 4202 East Fowler Avenue, CHE205 , Tampa , Florida 33620-5250 , United States.

J Chem Theory Comput ; 14(12): 6327-6335, 2018 Dec 11.

Article em En | MEDLINE | ID: mdl-30300543

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article