Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory.

Chen, Lieyang; Cruz, Anthony; Roe, Daniel R; Simmonett, Andrew C; Wickstrom, Lauren; Deng, Nanjie; Kurtzman, Tom

Chen, Lieyang; Cruz, Anthony; Roe, Daniel R; Simmonett, Andrew C; Wickstrom, Lauren; Deng, Nanjie; Kurtzman, Tom.

Afiliación

Chen L; Department of Chemistry, Lehman College, The City University of New York, 250 Bedford Park Boulevard West, Bronx, New York 10468, United States.
Cruz A; Ph.D. Program in Biochemistry, The Graduate Center of The City University of New York, New York, New York 10016, United States.
Roe DR; Department of Chemistry, Lehman College, The City University of New York, 250 Bedford Park Boulevard West, Bronx, New York 10468, United States.
Simmonett AC; Ph.D. Program in Chemistry, The Graduate Center of The City University of New York, New York, New York 10016, United States.
Wickstrom L; Laboratory of Computational Biology, National Institutes of Health - National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, United States.
Deng N; Laboratory of Computational Biology, National Institutes of Health - National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, United States.
Kurtzman T; Department of Science, Borough of Manhattan Community College, The City University of New York, New York, New York 10007, United States.

J Chem Theory Comput ; 17(5): 2714-2724, 2021 May 11.

Article en En | MEDLINE | ID: mdl-33830762

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Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos