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Fly casting with ligand sliding and orientational selection supporting complex formation of a GPCR and a middle sized flexible molecule.
Higo, Junichi; Kasahara, Kota; Bekker, Gert-Jan; Ma, Benson; Sakuraba, Shun; Iida, Shinji; Kamiya, Narutoshi; Fukuda, Ikuo; Kono, Hidetoshi; Fukunishi, Yoshifumi; Nakamura, Haruki.
Afiliação
  • Higo J; Graduate School of Information Science, University of Hyogo, 7-1-28 Minatojima Minamimachi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan. higo@protein.osaka-u.ac.jp.
  • Kasahara K; Research Organization of Science and Technology, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga, 525-8577, Japan. higo@protein.osaka-u.ac.jp.
  • Bekker GJ; College of Life Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga, 525-8577, Japan.
  • Ma B; Institute for Protein Research, Osaka University, 3-2 Yamada-oka, Suita, Osaka, 565-0871, Japan.
  • Sakuraba S; Institute for Protein Research, Osaka University, 3-2 Yamada-oka, Suita, Osaka, 565-0871, Japan.
  • Iida S; Institute for Quantum Life Science, National Institutes for Quantum Science and Technology, 8-1-7 Umemi-dai, Kizu, Kyoto, 619-0215, Japan.
  • Kamiya N; Technology Research Association for Next-Generation Natural Products Chemistry, 2-3-26, Aomi, Koto-ku, Tokyo, 135-0064, Japan.
  • Fukuda I; Artificial Intelligence Research Center, National Institute of Advanced Industrial Science and Technology (AIST), 2-4-7, Aomi, Koto-ku, Tokyo, 135-0064, Japan.
  • Kono H; Graduate School of Information Science, University of Hyogo, 7-1-28 Minatojima Minamimachi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan.
  • Fukunishi Y; Graduate School of Information Science, University of Hyogo, 7-1-28 Minatojima Minamimachi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan.
  • Nakamura H; Institute for Quantum Life Science, National Institutes for Quantum Science and Technology, 8-1-7 Umemi-dai, Kizu, Kyoto, 619-0215, Japan.
Sci Rep ; 12(1): 13792, 2022 08 13.
Article em En | MEDLINE | ID: mdl-35963875
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular Limite: Humans Idioma: En Revista: Sci Rep Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Japão
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular Limite: Humans Idioma: En Revista: Sci Rep Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Japão