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Taming multiple binding poses in alchemical binding free energy prediction: the ß-cyclodextrin host-guest SAMPL9 blinded challenge.
Khuttan, Sheenam; Azimi, Solmaz; Wu, Joe Z; Dick, Sebastian; Wu, Chuanjie; Xu, Huafeng; Gallicchio, Emilio.
Afiliação
  • Khuttan S; Department of Chemistry, Brooklyn College of the City University of New York, New York, USA. egallicchio@brooklyn.cuny.edu.
  • Azimi S; PhD Program in Biochemistry, Graduate Center of the City University of New York, USA.
  • Wu JZ; Department of Chemistry, Brooklyn College of the City University of New York, New York, USA. egallicchio@brooklyn.cuny.edu.
  • Dick S; PhD Program in Biochemistry, Graduate Center of the City University of New York, USA.
  • Wu C; Department of Chemistry, Brooklyn College of the City University of New York, New York, USA. egallicchio@brooklyn.cuny.edu.
  • Xu H; PhD Program in Chemistry, Graduate Center of the City University of New York, USA.
  • Gallicchio E; Roivant Sciences, New York, NY, USA.
Phys Chem Chem Phys ; 25(36): 24364-24376, 2023 Sep 20.
Article em En | MEDLINE | ID: mdl-37676233
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Ciclodextrinas / Beta-Ciclodextrinas Idioma: En Ano de publicação: 2023 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Ciclodextrinas / Beta-Ciclodextrinas Idioma: En Ano de publicação: 2023 Tipo de documento: Article