An application of QM/MM simulation: the second protonation of cytochrome P450

The multiscale model strategy, hybrid quantum mechanics and molecular mechanics (QM/MM), has become more and more prevalent in the theoretical study of enzymatic reactions. It combines both the efficiency of the Newtonian molecular calculations and the accuracy of the quantum mechanical methods. Simulation using QM/MM multiscale model may be one of the most promising approaches that could further narrow the gap between the theoretical models and the real problems. It is capable of dealing with not only the conformational changes of biomacromolecules, but also the catalytic reactions. Herein, we reviewed some of our recent work to demonstrate the application of the QM/MM simulations in exploring the enzymatic reactions.