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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.
Boothroyd, Simon; Behara, Pavan Kumar; Madin, Owen C; Hahn, David F; Jang, Hyesu; Gapsys, Vytautas; Wagner, Jeffrey R; Horton, Joshua T; Dotson, David L; Thompson, Matthew W; Maat, Jessica; Gokey, Trevor; Wang, Lee-Ping; Cole, Daniel J; Gilson, Michael K; Chodera, John D; Bayly, Christopher I; Shirts, Michael R; Mobley, David L.
Afiliação
  • Boothroyd S; Boothroyd Scientific Consulting Ltd., London WC2H 9JQ, U.K.
  • Behara PK; Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.
  • Madin OC; Chemical & Biological Engineering Department, University of Colorado Boulder, Boulder, Colorado 80309, United States.
  • Hahn DF; Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse B-2340, Belgium.
  • Jang H; Chemistry Department, The University of California at Davis, Davis, California 95616, United States.
  • Gapsys V; OpenEye Scientific Software, Santa Fe, New Mexico 87508, United States.
  • Wagner JR; Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse B-2340, Belgium.
  • Horton JT; Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, D-37077, Göttingen, Germany.
  • Dotson DL; Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.
  • Thompson MW; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States.
  • Maat J; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.
  • Gokey T; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States.
  • Wang LP; Datryllic LLC, Phoenix, Arizona 85003, United States.
  • Cole DJ; Chemical & Biological Engineering Department, University of Colorado Boulder, Boulder, Colorado 80309, United States.
  • Gilson MK; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California 95616, United States.
  • Chodera JD; Department of Chemistry, University of California, Irvine, California 92697, United States.
  • Bayly CI; Department of Chemistry, University of California, Irvine, California 92697, United States.
  • Shirts MR; Chemistry Department, The University of California at Davis, Davis, California 95616, United States.
  • Mobley DL; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.
J Chem Theory Comput ; 19(11): 3251-3275, 2023 Jun 13.
Article em En | MEDLINE | ID: mdl-37167319
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Benchmarking Idioma: En Ano de publicação: 2023 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Benchmarking Idioma: En Ano de publicação: 2023 Tipo de documento: Article