An overview of Molecular dynamics simulations

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. Molecular dynamics (MD) and related methods are close to becoming routine computational tools for biology systems. The long-range goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. It is clear that molecular dynamics simulations are providing and will continue to provide insights into the richness of the internal motions of biomolecules, whose evolutionary selection may well have included not only the average structures but also their motional correlates, as encoded in the potential energy surface. In this article, the types of information MD simulations can provide.

Keywords:

Molecular dynamics simulations , Molecular Interactions , Force fields , Time steps