What Role Does Quantum Mechanics/Molecular Mechanics (QM/MM) Play?
QM/MM methods combine the accuracy of quantum mechanical calculations with the efficiency of molecular mechanics, making them highly suitable for studying large and complex catalytic systems. The QM region typically includes the active site of the catalyst, while the surrounding environment is treated with MM. The accuracy of QM/MM methods depends on the appropriate partitioning of the system and the level of theory used for the QM calculations. Properly balanced, QM/MM can provide highly accurate results for catalytic processes.
