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Benchmarking polarizable and non-polarizable force fields for Ca2+-peptides against a comprehensive QM dataset.
Amin, Kazi S; Hu, Xiaojuan; Salahub, Dennis R; Baldauf, Carsten; Lim, Carmay; Noskov, Sergei.
Afiliação
  • Amin KS; CMS - Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, 2500 University Drive NW, Calgary, Alberta T2N 1N4, Canada.
  • Hu X; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
  • Salahub DR; Department of Chemistry, CMS - Centre for Molecular Simulation, IQST - Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta T2N 1N4, Canada.
  • Baldauf C; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
  • Lim C; Institute of Biomedical Sciences, Academia Sinica, Taipei 115, Taiwan.
  • Noskov S; CMS - Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, 2500 University Drive NW, Calgary, Alberta T2N 1N4, Canada.
J Chem Phys ; 153(14): 144102, 2020 Oct 14.
Article em En | MEDLINE | ID: mdl-33086838
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Proteínas de Ligação ao Cálcio / Cálcio / Dipeptídeos Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2020 Tipo de documento: Article
Texto completo
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Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Proteínas de Ligação ao Cálcio / Cálcio / Dipeptídeos Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2020 Tipo de documento: Article