Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach.

Baumann, Hannah M; Dybeck, Eric; McClendon, Christopher L; Pickard, Frank C; Gapsys, Vytautas; Pérez-Benito, Laura; Hahn, David F; Tresadern, Gary; Mathiowetz, Alan M; Mobley, David L.

Afiliação

Baumann HM; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States.
Dybeck E; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States.
McClendon CL; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States.
Pickard FC; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States.
Gapsys V; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium.
Pérez-Benito L; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium.
Hahn DF; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium.
Tresadern G; Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium.
Mathiowetz AM; Pfizer Worldwide Research, Development, and Medical, 1 Portland Street, Cambridge, Massachusetts 02139, United States.
Mobley DL; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States.

J Chem Theory Comput ; 19(15): 5058-5076, 2023 Aug 08.

Article em En | MEDLINE | ID: mdl-37487138

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article