| Enzymatic Catalysis Simulations | Enzyme catalysis includes complex processes such as the transport of substrates to the active area, selective catalysis of chemical reactions and product release. Due to the complex environmental effects of proteins, any chemical and non-chemical process may be a key step in determining enzyme activity. With the development of theoretical and computational chemistry, especially the continuous improvement of combined quantum mechanics/molecular mechanics (QM/MM), it is possible to explain the mechanism of enzyme catalytic reaction at the atomic and electronic level, which makes up for limitations of experimental methods. |