Definition: Molecular Dynamics (MD) Simulations are a computer simulation technique used to study the physical movements of atoms and molecules. By simulating the interactions and dynamics 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 ...

BioEmu integrates over 200 milliseconds of molecular dynamics simulations with experimental data to predict structural ensembles and thermodynamic properties with near-experimental accuracy.

A Boost From Frontier Using the supercomputer, the researchers were able to blow past the million-electron and 1 exaflops barriers for ab initio molecular dynamics, or AIMD, simulations with quantum ...