Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations

Detailed molecular dynamics (MD) simulations have been performed to reproduce and rationalize the experimental finding that the F483A mutant of CYP2D6 has lower affinity for R-propranolol than for S-propranolol. Wild-type (WT) CYP2D6 does not show this stereospecificity. Four different approaches to...

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Detalles Bibliográficos
Autores principales: de Graaf, Chris, Oostenbrink, Chris, Keizers, Peter H. J., van Vugt-Lussenburg, Barbara M. A., Commandeur, Jan N. M., Vermeulen, Nico P. E.
Formato: Texto
Lenguaje:English
Publicado: Springer-Verlag 2007
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1914272/
https://www.ncbi.nlm.nih.gov/pubmed/17333164
http://dx.doi.org/10.1007/s00249-006-0126-y

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