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 ...

PCA graphs were built through combinations of PC1 vs PC2, ... "Molecular dynamic simulations unveil conformational dynamics of SARS-CoV-2 spike protein RBD and ACE2 receptor".

Del Tatto et al. developed a framework for determining causal links in molecular simulations. The framework uses two ...

Physicists explains how the theoretical chemist Martin Karplus and his team applied the approach of molecular dynamics simulation to a large biological molecule, a protein, deeply impacting ...

Molecular dynamics simulations show how potassium passes through an ion channel at atomic resolution. ... Graph neural network-guided discovery of Cu-HEA CO₂ reduction catalysts.

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 ...