Understanding Molecular Dynamics Simulations in Nanotechnology Definition: Molecular Dynamics (MD) Simulations are a computer simulation technique used to study the physical movements of atoms and ...

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 ...

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 ...

The homegrown molecular dynamics simulation from Tri-Labs was also run on the “Quartz” CPU-only cluster at Lawrence Livermore. Here is the crux of the problem, and it has to do with the weak scaling ...

Alongside the publication, Microsoft Research has also released the molecular dynamics simulation dataset that was generated to train BioEmu.

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 ...

A versatile computational framework realistically simulates fluorescence lifetime data in biological systems, enhancing rigor by quantifying signal variance and identifying limitations, and enabling ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

To preliminarily evaluate the potential of the converted ICE, a proper simulation methodology was defined combining zero-, one-, and three-dimensional (0D/1D/3D) Computational Fluid Dynamics (CFD) ...