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Free energy profiles determined for (−)-cocaine binding with wild-type BChE (black curve) and the A328W/Y332G mutant (blue curve) and for (+)-cocaine binding with wild-type BChE (red curve). The reaction coordinate was defined as the distance between the mass center of all non-hydrogen atoms of either (−)-cocaine or (+)-cocaine and the mass center of all non-hydrogen atoms belonging to the E197 and I442 side chains of BChE.
