Molecular dynamics is useful to chemical modeling, especially biomolecular modeling.
It helps to predict the structure and the functional properties by resolving atomic-level interactions of the objects in the system being modeled. Drug design and discovery are some of the advantages of employing molecular dynamics. Simple dynamical behavior of molecular systems can be NMdescribed by classical mechanics, but for more complex systems quantum dynamical description is unavoidable. In molecular systems, there are many types of interactions between the atoms. Some of the simple interactions are vibrations, bends, torsion, and intermolecular coordinates.