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 (MD) simulations have emerged as an indispensable tool for elucidating the underlying atomistic mechanisms in sintering processes. By tracking individual atoms and their ...

Molecular dynamics (MD) simulations offer a robust framework for predicting diffusion coefficients by bridging microscopic particle motion with macroscopic transport properties. At the heart of these ...

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 ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Predicting protein structures from the amino acid sequences helps scientists to understand how proteins interact with other molecules, which is crucial for developing new drugs and therapies.