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Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.
Güssregen, Stefan; Matter, Hans; Hessler, Gerhard; Lionta, Evanthia; Heil, Jochen; Kast, Stefan M.
Afiliação
  • Güssregen S; R&D, IDD, Structural Design and Informatics, Sanofi-Aventis Deutschland GmbH , Industriepark Höchst, Building G877, 65926 Frankfurt am Main, Germany.
  • Matter H; R&D, IDD, Structural Design and Informatics, Sanofi-Aventis Deutschland GmbH , Industriepark Höchst, Building G877, 65926 Frankfurt am Main, Germany.
  • Hessler G; R&D, IDD, Structural Design and Informatics, Sanofi-Aventis Deutschland GmbH , Industriepark Höchst, Building G877, 65926 Frankfurt am Main, Germany.
  • Lionta E; R&D, IDD, Structural Design and Informatics, Sanofi-Aventis Deutschland GmbH , Industriepark Höchst, Building G877, 65926 Frankfurt am Main, Germany.
  • Heil J; Physikalische Chemie III, Technische Universität Dortmund , Otto-Hahn-Straße 4a, 44227 Dortmund, Germany.
  • Kast SM; Physikalische Chemie III, Technische Universität Dortmund , Otto-Hahn-Straße 4a, 44227 Dortmund, Germany.
J Chem Inf Model ; 57(7): 1652-1666, 2017 07 24.
Article em En | MEDLINE | ID: mdl-28565907
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2017 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2017 Tipo de documento: Article