Structural change of retinoic-acid receptor-related orphan receptor induced by binding of inverse-agonist: Molecular dynamics and ab initio molecular orbital simulations

To elucidate structural changes in the retinoic acid receptor-related orphan receptor gamma (RORγt) induced by the binding of an agonist or an inverse agonist, we conducted molecular dynamics (MD) simulations in explicit water. In addition, ab initio fragment molecular orbital calculations were carr...

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Detalles Bibliográficos
Autores principales: Suzuki, Shusuke, Nakamura, Toshiya, Saito, Ryosuke, Terauchi, Yuta, Kawai, Kentaro, Takimoto-Kamimura, Midori, Kurita, Noriyuki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7338990/
https://www.ncbi.nlm.nih.gov/pubmed/32670507
http://dx.doi.org/10.1016/j.csbj.2020.06.034

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