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Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site.
Matricon, Pierre; Ranganathan, Anirudh; Warnick, Eugene; Gao, Zhan-Guo; Rudling, Axel; Lambertucci, Catia; Marucci, Gabriella; Ezzati, Aitakin; Jaiteh, Mariama; Dal Ben, Diego; Jacobson, Kenneth A; Carlsson, Jens.
Afiliação
  • Matricon P; Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, BMC, Box 596, SE-75124, Uppsala, Sweden.
  • Ranganathan A; Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, SE-10691, Stockholm, Sweden.
  • Warnick E; Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland, 20892, United States.
  • Gao ZG; Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland, 20892, United States.
  • Rudling A; Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, SE-10691, Stockholm, Sweden.
  • Lambertucci C; Scuola di Scienze del Farmaco e dei Prodotti della Salute, Università degli Studi di Camerino, Via S. Agostino 1, 62032, Camerino (MC), Italy.
  • Marucci G; Scuola di Scienze del Farmaco e dei Prodotti della Salute, Università degli Studi di Camerino, Via S. Agostino 1, 62032, Camerino (MC), Italy.
  • Ezzati A; Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, SE-10691, Stockholm, Sweden.
  • Jaiteh M; Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, BMC, Box 596, SE-75124, Uppsala, Sweden.
  • Dal Ben D; Scuola di Scienze del Farmaco e dei Prodotti della Salute, Università degli Studi di Camerino, Via S. Agostino 1, 62032, Camerino (MC), Italy.
  • Jacobson KA; Molecular Recognition Section, Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland, 20892, United States.
  • Carlsson J; Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, BMC, Box 596, SE-75124, Uppsala, Sweden. jens.carlsson@icm.uu.se.
Sci Rep ; 7(1): 6398, 2017 07 25.
Article em En | MEDLINE | ID: mdl-28743961
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Receptor A2A de Adenosina Idioma: En Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Suécia
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Receptor A2A de Adenosina Idioma: En Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Suécia