End-to-end differentiable construction of molecular mechanics force fields.

Wang, Yuanqing; Fass, Josh; Kaminow, Benjamin; Herr, John E; Rufa, Dominic; Zhang, Ivy; Pulido, Iván; Henry, Mike; Bruce Macdonald, Hannah E; Takaba, Kenichiro; Chodera, John D

Wang, Yuanqing; Fass, Josh; Kaminow, Benjamin; Herr, John E; Rufa, Dominic; Zhang, Ivy; Pulido, Iván; Henry, Mike; Bruce Macdonald, Hannah E; Takaba, Kenichiro; Chodera, John D.

Afiliação

Wang Y; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center New York 10065 NY USA yuanqing.wang@choderalab.org john.chodera@choderalab.org.
Fass J; Physiology, Biophysics and System Biology PhD Program, Weill Cornell Medical College, Cornell University New York 10065 NY USA.
Kaminow B; MFA Program in Creative Writing, Division of Humanities and Arts, City College of New York, City University of New York New York 10031 NY USA.
Herr JE; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center New York 10065 NY USA yuanqing.wang@choderalab.org john.chodera@choderalab.org.
Rufa D; Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Medical College, Cornell University New York 10065 NY USA.
Zhang I; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center New York 10065 NY USA yuanqing.wang@choderalab.org john.chodera@choderalab.org.
Pulido I; Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Medical College, Cornell University New York 10065 NY USA.
Henry M; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center New York 10065 NY USA yuanqing.wang@choderalab.org john.chodera@choderalab.org.
Bruce Macdonald HE; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center New York 10065 NY USA yuanqing.wang@choderalab.org john.chodera@choderalab.org.
Takaba K; Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Medical College, Cornell University New York 10065 NY USA.
Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center New York 10065 NY USA yuanqing.wang@choderalab.org john.chodera@choderalab.org.

Chem Sci ; 13(41): 12016-12033, 2022 Oct 26.

Article em En | MEDLINE | ID: mdl-36349096

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Guideline / Prognostic_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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