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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Detalhes bibliográficos
Publicado no:PLoS One
Main Authors: Pal, Rajat Kumar, Gadhiya, Satishkumar, Ramsey, Steven, Cordone, Pierpaolo, Wickstrom, Lauren, Harding, Wayne W., Kurtzman, Tom, Gallicchio, Emilio
Formato: Artigo
Idioma:Inglês
Publicado em: Public Library of Science 2019
Assuntos:
Research Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6768453/
https://ncbi.nlm.nih.gov/pubmed/31568493
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0222902
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