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Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.
Horton, Joshua T; Boothroyd, Simon; Wagner, Jeffrey; Mitchell, Joshua A; Gokey, Trevor; Dotson, David L; Behara, Pavan Kumar; Ramaswamy, Venkata Krishnan; Mackey, Mark; Chodera, John D; Anwar, Jamshed; Mobley, David L; Cole, Daniel J.
Afiliação
  • Horton JT; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom.
  • Boothroyd S; Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, LondonWC2H 9JQ, Greater London, United Kingdom.
  • Wagner J; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States.
  • Mitchell JA; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States.
  • Gokey T; Department of Chemistry, University of California, Irvine, California92697, United States.
  • Dotson DL; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States.
  • Behara PK; Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States.
  • Ramaswamy VK; Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom.
  • Mackey M; Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom.
  • Chodera JD; Computational & Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York10065, United States.
  • Anwar J; Department of Chemistry, Lancaster University, LancasterLA1 4YW, United Kingdom.
  • Mobley DL; Department of Chemistry, University of California, Irvine, California92697, United States.
  • Cole DJ; Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States.
J Chem Inf Model ; 62(22): 5622-5633, 2022 11 28.
Article em En | MEDLINE | ID: mdl-36351167
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Software / Proteínas Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Reino Unido
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Software / Proteínas Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Reino Unido