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 ...

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 ...

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 ...

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 ...

The molecular dynamics simulation was performed for the free-standing film of 8CB (8CB-FSF) and the bulk of 8CB (8CB-BULK). The FSF was successfully reproduced by the ordinary simulation method. The ...

In this study, they performed multiple µs-long, all-atom molecular dynamic simulations to gain a more in-depth insight into the structure and dynamics of the spike protein and the functions of ...

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 ...