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Structure Determination of Challenging Protein-Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations.
Mondal, Arup; Swapna, G V T; Lopez, Maria M; Klang, Laura; Hao, Jingzhou; Ma, LiChung; Roth, Monica J; Montelione, Gaetano T; Perez, Alberto.
Afiliação
  • Mondal A; The Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.
  • Swapna GVT; Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States.
  • Lopez MM; Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
  • Klang L; Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
  • Hao J; Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
  • Ma L; Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
  • Roth MJ; Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States.
  • Montelione GT; Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States.
  • Perez A; Department of Chemistry and Chemical Biology, Center for Biotechnology and Interdisciplinary Sciences, Rensselaer Polytechnic Institute, Troy, New York 12180, United States.
J Chem Inf Model ; 63(7): 2058-2072, 2023 04 10.
Article em En | MEDLINE | ID: mdl-36988562
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Peptídeos / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies / Qualitative_research Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Estados Unidos
Texto completo
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Peptídeos / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies / Qualitative_research Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Estados Unidos