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Fly casting with ligand sliding and orientational selection supporting complex formation of a GPCR and a middle sized flexible molecule

A GA-guided multidimensional virtual-system coupled molecular dynamics (GA-mD-VcMD) simulation was conducted to elucidate binding mechanisms of a middle-sized flexible molecule, bosentan, to a GPCR protein, human endothelin receptor type B (hETB). GA-mD-VcMD is a generalized ensemble method that pro...

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Detalles Bibliográficos
Autores principales:	Higo, Junichi, Kasahara, Kota, Bekker, Gert-Jan, Ma, Benson, Sakuraba, Shun, Iida, Shinji, Kamiya, Narutoshi, Fukuda, Ikuo, Kono, Hidetoshi, Fukunishi, Yoshifumi, Nakamura, Haruki
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9376114/ https://www.ncbi.nlm.nih.gov/pubmed/35963875 http://dx.doi.org/10.1038/s41598-022-17920-7

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