How Do Quantum Mechanics/Molecular Mechanics (QM/MM) Methods Aid in Catalysis?
Quantum Mechanics/Molecular Mechanics (QM/MM) methods represent another significant advancement. These hybrid techniques combine the accuracy of quantum mechanical calculations with the efficiency of classical molecular mechanics. QM/MM methods are particularly useful for studying large catalytic systems, such as enzymes, where a purely quantum mechanical approach would be computationally prohibitive.
