Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes

Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of the dopamine D3 receptor. The compounds are c...

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Detalles Bibliográficos
Autores principales: Pal, Rajat Kumar, Gadhiya, Satishkumar, Ramsey, Steven, Cordone, Pierpaolo, Wickstrom, Lauren, Harding, Wayne W., Kurtzman, Tom, Gallicchio, Emilio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6768453/
https://www.ncbi.nlm.nih.gov/pubmed/31568493
http://dx.doi.org/10.1371/journal.pone.0222902

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6768453/
https://www.ncbi.nlm.nih.gov/pubmed/31568493
http://dx.doi.org/10.1371/journal.pone.0222902

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