Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

We aim to understand how atomic details regulate structure, dynamics and function of biomolecules. We use mainly classical molecular dynamics (MD) simulations together with solid and solution state ...

Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics (MD) with atomistic ... in molecular simulations of materials under ...