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Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models.
Linker, Stephanie Maria; Magarkar, Aniket; Köfinger, Jürgen; Hummer, Gerhard; Seeliger, Daniel.
Afiliação
  • Linker SM; Department of Medicinal Chemistry , Boehringer Ingelheim Pharma , Birkendorfer Straße 65 , 88397 Biberach an der Riß , Germany.
  • Magarkar A; Department of Theoretical Biophysics , Max Planck Institute of Biophysics , Max-von-Laue Straße 3 , 60438 Frankfurt am Main , Germany.
  • Köfinger J; Department of Medicinal Chemistry , Boehringer Ingelheim Pharma , Birkendorfer Straße 65 , 88397 Biberach an der Riß , Germany.
  • Hummer G; Department of Theoretical Biophysics , Max Planck Institute of Biophysics , Max-von-Laue Straße 3 , 60438 Frankfurt am Main , Germany.
  • Seeliger D; Department of Theoretical Biophysics , Max Planck Institute of Biophysics , Max-von-Laue Straße 3 , 60438 Frankfurt am Main , Germany.
J Chem Theory Comput ; 15(9): 4974-4981, 2019 Sep 10.
Article em En | MEDLINE | ID: mdl-31402652
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Cadeias de Markov / Simulação de Dinâmica Molecular Tipo de estudo: Health_economic_evaluation / Prognostic_studies / Risk_factors_studies Limite: Humans Idioma: En Ano de publicação: 2019 Tipo de documento: Article
Texto completo
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XML
PubMed Links
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Cadeias de Markov / Simulação de Dinâmica Molecular Tipo de estudo: Health_economic_evaluation / Prognostic_studies / Risk_factors_studies Limite: Humans Idioma: En Ano de publicação: 2019 Tipo de documento: Article