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 (MD): A simulation technique that models the time-dependent behaviour of molecular systems, offering insights into the motions and interactions of atoms and molecules.

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

The 2020 Association for Computing Machinery (ACM) Gordon Bell Prize was given to a team of researchers from institutions in the USA and China for their project titled: "Pushing the limit of molecular ...

Imagine a bacterial cell—one of the multi-drug-resistant varieties that keep infectious disease experts up at night—blown ...

Simulations show fundamental interactions inside the cell. ScienceDaily . Retrieved May 21, 2025 from www.sciencedaily.com / releases / 2020 / 03 / 200303113257.htm ...

Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy's Oak Ridge National Laboratory ...

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 ...

Figure 1. Chemical formula and phase sequence of 8CB. In order to investigate the microscopic behavior of free-standing film (FSF), the molecular dynamics (MD) simulation was carried out for a system ...