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Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field.
D'Amore, Lorenzo; Hahn, David F; Dotson, David L; Horton, Joshua T; Anwar, Jamshed; Craig, Ian; Fox, Thomas; Gobbi, Alberto; Lakkaraju, Sirish Kaushik; Lucas, Xavier; Meier, Katharina; Mobley, David L; Narayanan, Arjun; Schindler, Christina E M; Swope, William C; In 't Veld, Pieter J; Wagner, Jeffrey; Xue, Bai; Tresadern, Gary.
Afiliação
  • D'Amore L; Computational Chemistry, Janssen R&D, C/Jarama 75A, 45007Toledo, Spain.
  • Hahn DF; Computational Chemistry, Janssen R&D, Turnhoutseweg 30, BeerseB-2340, Belgium.
  • Dotson DL; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States.
  • Horton JT; School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, U.K.
  • Anwar J; Department of Chemistry, Lancaster University, LancasterLA1 4YW, U.K.
  • Craig I; Molecular Modeling & Drug Discovery, BASF SE, 67056Ludwigshafen, Germany.
  • Fox T; Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co KG, 88397Biberach/Riss, Germany.
  • Gobbi A; Genentech, Inc., 1 DNA Way, South San Francisco, California94080, United States.
  • Lakkaraju SK; Small Molecule Drug Discovery, Bristol Myers Squibb, Princeton, New Jersey08540, United States.
  • Lucas X; Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070Basel, Switzerland.
  • Meier K; Computational Life Science Technology Functions, Crop Science, R&D, Bayer AG, 40789Monheim, Germany.
  • Mobley DL; Departments of Pharmaceutical Sciences and Chemistry, University of California, Irvine92617, United States.
  • Narayanan A; Data and Computational Sciences, Vertex Pharmaceuticals, 50 Northern Avenue, Boston, Massachusetts02210, United States.
  • Schindler CEM; Computational Chemistry & Biologics, Merck KGaA, Frankfurter Strasse 250, 64293Darmstadt, Germany.
  • Swope WC; Genentech, Inc., 1 DNA Way, South San Francisco, California94080, United States.
  • In 't Veld PJ; Molecular Modeling & Drug Discovery, BASF SE, 67056Ludwigshafen, Germany.
  • Wagner J; The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States.
  • Xue B; Chemistry Department, The University of California at Irvine, Irvine, California92617, United States.
  • Tresadern G; XtalPi Inc. Floor 3, International Biomedical Innovation Park II, No. 2 Hongliu Road, Fubao Community, Fubao Street, Futian District, Shenzhen, Guangdong518040, China.
J Chem Inf Model ; 62(23): 6094-6104, 2022 Dec 12.
Article em En | MEDLINE | ID: mdl-36433835
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas Idioma: En Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Espanha
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas Idioma: En Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Espanha