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 ...

Molecular Dynamics is a computer simulation methodology that analyzes the motion and interactions of atoms during a fixed period of time.

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 presented a systematic analysis of the affinity and conformational dynamics between the binding of SARS-CoV-2 receptor-binding domain spike protein and the host angiotensin-converting ...

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 ...