Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties.

Boothroyd, Simon; Madin, Owen C; Mobley, David L; Wang, Lee-Ping; Chodera, John D; Shirts, Michael R

Boothroyd, Simon; Madin, Owen C; Mobley, David L; Wang, Lee-Ping; Chodera, John D; Shirts, Michael R.

Afiliación

Boothroyd S; Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, London WC2H 9JQ, Greater London, U.K.
Madin OC; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States.
Mobley DL; Department of Chemistry, University of California, Irvine, California 92617, United States.
Wang LP; Department of Pharmaceutical Sciences, University of California, Irvine, California 92617, United States.
Chodera JD; Department of Chemistry, University of California, Davis, California 95616, United States.
Shirts MR; Computational & Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States.

J Chem Theory Comput ; 18(6): 3577-3592, 2022 Jun 14.

Article en En | MEDLINE | ID: mdl-35533269

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Termodinámica

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Texto completo: 1 Bases de datos: MEDLINE Asunto principal: Termodinámica Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Theory Comput Año: 2022 Tipo del documento: Article País de afiliación: Reino Unido

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