Fig. 4.

Thermodynamic scheme. End states are connected by arrows, where WT is wild type CYP2D6, Mut is CYP2D6 mutant F483A, R-PPD is R-propranolol, S-PPD is S-propranolol, and F-PPD is the planar intermediate. Each arrow represents a thermodynamic integration simulation, which was used to build the scheme starting from the WT + R-PPD state. WT and R-PPD models were made by removing the appropriate molecules from the WT + R-PPD model