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Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.
Demuynck, Ruben; Rogge, Sven M J; Vanduyfhuys, Louis; Wieme, Jelle; Waroquier, Michel; Van Speybroeck, Veronique.
Afiliação
  • Demuynck R; Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.
  • Rogge SMJ; Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.
  • Vanduyfhuys L; Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.
  • Wieme J; Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.
  • Waroquier M; Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.
  • Van Speybroeck V; Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, B-9052 Zwijnaarde, Belgium.
J Chem Theory Comput ; 13(12): 5861-5873, 2017 Dec 12.
Article em En | MEDLINE | ID: mdl-29131647
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE 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 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2017 Tipo de documento: Article