Article
Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations.
European biophysics journal : EBJ - 1 Jul 2007
de Graaf Chris, Oostenbrink Chris, Keizers Peter H J, van Vugt-Lussenburg Barbara M A, Commandeur Jan N M, Vermeulen Nico P E
Abstract excerpt
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 calculate the free energy differences have been investigated and were compared to the experimental binding data....
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