The QM/MM method is used to deal with complex systems with many atoms. The reaction center is described by quantum mechanics (QM). In this way, reliable predictions can be made about the breaking and formation of chemical bonds. Through the classical force field, molecular mechanics (MM) describes the environment. Although several orders of magnitude faster than QM, the bonding mode remains unchanged. The combination (QM/MM) allows accurate prediction of reaction energy with reasonable calculation time. In electrostatic embedding, the QM density is polarized by the MM charge. QM/MM is particularly suitable for the simulation of biological systems.
Figure 1. QM/MM simulations.
MedAI offers many methods for treating complex systems such as molecules in solutions, proteins, polymers, molecular clusters, etc.
Implicit solvation models
Effective fragment potential (EFP) for modeling explicit solvent with polarizable embedding
Stand-alone QM/MM capabilities
Subtractive QM/MM Coupling
In the subtractive scheme, the QM/MM energy of the system is obtained in three steps. First, the energy of the total system, consisting of both QM and MM regions, is evaluated at the MM level. The QM energy of the isolated QM subsystem is added in the second step. Third, the MM energy of the QM subsystem is computed and subtracted.
Additive QM/MM Coupling
In additive schemes, the QM system is embedded within the larger MM system, and the potential energy for the whole system is a sum of MM energy terms.
|Project name||QM/MM Simulation Service|
|Our services||An important advantage of QM/MM methods is their efficiency. The cost of doing classical molecular mechanics (MM) simulations in the most straightforward case scales as O(N2), where N is the number of atoms in the system. This is mainly due to electrostatic interactions term (every particle interacts with everything else).|
|Cycle||Depends on the time you need to simulate and the time required for the system to reach equilibrium.|
|Product delivery mode||The simulation results provide you with the raw data and analysis results of molecular dynamics.|
The application of the QM/MM method in the simulation and calculation of biological macromolecule systems is theoretically discussed. Practice shows that this method can improve the accuracy of the calculation results and effectively reduce the calculation cost. MedAI' QM/MM simulation service can reduce the cost of later experiments. QM/MM simulation service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.
Tech Trends in Artificial Intelligence What's up, what's down, what lies ahead, only found in MedAI!