High-entropy alloys (HEAs) offer tunable compositions and surface structures, presenting significant potential for creating ...

Pore-forming proteins in living cells, termed ion channels, are embedded in the outer membrane of almost all cell types and ...

View Sources The researchers used accelerated molecular dynamics (aMD) simulations and free energy ... to obtain the principal components. PCA graphs were built through combinations of PC1 vs ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

On the basis of molecular dynamics simulations they explain how selection between competing methane hydrate polymorphs occurs, and how this might be generalized to other hydrates and molecular ...

Molecular Dynamics is a computer simulation methodology that analyzes the motion and interactions of atoms during a fixed period of time. For systems as small as single cells and systems as large ...

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 ...

(You can check out that paper at this link.) 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 ...