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 ...

Molecular dynamics simulations have emerged as an indispensable tool in modern biomedical research, particularly in the study of protein kinases. This computational approach permits detailed ...

This research area employs molecular dynamics (MD) simulations to unravel the intricate behaviour of molecules at the juncture between vapour and liquid phases. MD simulations provide atomistic ...

The exascale- class Frontier supercomputer set a new standard for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than previous simulations of ...