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 simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules.

Molecular dynamics simulations have emerged as an indispensable tool for deciphering the intricate atomic motions and intermolecular interactions that drive nucleation.

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 ...

In particular, we are focusing on molecular simulation technologies to predict high-precision binding affinity, taking into account the dynamics of complex structures consisting of proteins and other ...

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