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.

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 ...

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 ...

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 ...

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 ...

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 ...

However, scientists in Australia – with the help of the exascale-class “Frontier” supercomputer at Oak Ridge National Laboratory – spent four years creating software that can run a quantum molecular ...