To be more precise, the molecular dynamics (MD) method of simulation is a computational technique used to model the physical movements of atoms and molecules over time. It simulates the interactions between particles (such as atoms, molecules, or ions) based on classical mechanics, typically using Newton's laws of motion. By calculating the forces between these particles, MD simulations predict how their positions evolve over time, allowing researchers to study the dynamic behavior of complex molecular systems like proteins, nucleic acids, or materials in different environments.