Computational Design of a Human Butyrylcholinesterase Mutant for Accelerating Cocaine Hydrolysis Based on the Transition‐State Simulation

Breaking down cocaine: The transition-state simulation predicts a significantly more stable transition-state structure (see model; C: green, O: red, H: gray, N: blue, cocaine atoms: yellow) for the rate-determining first reaction step (TS1) of the (−)-cocaine hydrolysis catalyzed by a mutant of human butyrylcholinesterase (BChE).