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 offer a robust framework for predicting diffusion coefficients by bridging microscopic particle motion with macroscopic transport properties. At the heart of these ...

Molecular dynamics (MD) simulations have become a powerful tool in the ever-growing fields of molecular biology and drug development. While many MD simulation techniques exist, parallel cascade ...

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 ...

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 ...

Researchers test state-of-the-art models on diverse RNA structures, opening doors for RNA-based therapies and drug design Ribonucleic acid (RNA) is one of life’s most versatile molecules, with roles ...

A newly developed generative AI model is helping researchers explore protein dynamics with increased speed. The deep learning system, called BioEmu, predicts the full range of conformations a protein ...