QM/MM Simulation

Vivian Smith22 Sep, 2023Health

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases. In QM/MM methods, the region of the system in which the chemical process takes place is treated at an appropriate level of quantum chemistry theory, while the remainder is described by a molecular mechanics force field. Within this approach, chemical reactivity can be studied in large systems, such as enzymes. Using quality management to calculate the properties of a large chemical library is time-consuming and costly. High-precision QM/MM calculation is a multi-scale calculation method to study ligand binding. By using quantum chemistry representing ligands combined with molecular mechanics to characterize proteins and solvents, modeling time can be greatly reduced. Our bioinformaticians will provide you the most efficient quantum chemistry services.