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 ...

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science. The study introduces BioEmu, a generative deep learning system that ...

1.Noriaki Okimoto, Atsushi Suenaga and Makoto Taiji: "Evaluation of protein–ligand affinity prediction using steered molecular dynamics simulations." Journal of Biomolecular Structure and Dynamics.

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 ...