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Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.
Kokh, Daria B; Amaral, Marta; Bomke, Joerg; Grädler, Ulrich; Musil, Djordje; Buchstaller, Hans-Peter; Dreyer, Matthias K; Frech, Matthias; Lowinski, Maryse; Vallee, Francois; Bianciotto, Marc; Rak, Alexey; Wade, Rebecca C.
Afiliação
  • Kokh DB; Molecular and Cellular Modeling Group , Heidelberg Institute for Theoretical Studies , Heidelberg 69118 , Germany.
  • Amaral M; Molecular Interactions and Biophysics , Merck KGaA , Darmstadt 64293 , Germany.
  • Bomke J; Instituto de Biologia Experimental e Tecnológica, Oeiras 2780-157 , Portugal.
  • Grädler U; Molecular Pharmacology , Merck KGaA , Darmstadt 64293 , Germany.
  • Musil D; Molecular Interactions and Biophysics , Merck KGaA , Darmstadt 64293 , Germany.
  • Buchstaller HP; Molecular Interactions and Biophysics , Merck KGaA , Darmstadt 64293 , Germany.
  • Dreyer MK; Medicinal Chemistry , Merck KGaA , Darmstadt 64293 , Germany.
  • Frech M; R&D Integrated Drug Discovery , Sanofi-Aventis Deutschland GmbH , Frankfurt am Main 65926 , Germany.
  • Lowinski M; Molecular Interactions and Biophysics , Merck KGaA , Darmstadt 64293 , Germany.
  • Vallee F; Integrated Drug Discovery , Sanofi R&D , Vitry-sur-Seine F-94403 , France.
  • Bianciotto M; Integrated Drug Discovery , Sanofi R&D , Vitry-sur-Seine F-94403 , France.
  • Rak A; Integrated Drug Discovery , Sanofi R&D , Vitry-sur-Seine F-94403 , France.
  • Wade RC; Integrated Drug Discovery , Sanofi R&D , Vitry-sur-Seine F-94403 , France.
J Chem Theory Comput ; 14(7): 3859-3869, 2018 Jul 10.
Article em En | MEDLINE | ID: mdl-29768913
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas de Choque Térmico HSP90 Idioma: En Ano de publicação: 2018 Tipo de documento: Article
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas de Choque Térmico HSP90 Idioma: En Ano de publicação: 2018 Tipo de documento: Article