Leveraging this technology enables researchers to investigate the mechanisms underlying biological processes. For example, MD can be used to unravel biocatalysts behavior and understand protein-drug interactions. However, the accurate reproduction of real molecular behaviors in MD simulations relies on the MD engine can strick adherence to fundamental physical laws, such as Newton's equations of motion. By following these laws, we can assess whether our ML/MM approach upholds the two most fundamental conservation laws-energy and momentum-thereby ensuring the reliability of our simulation results.