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 ...

Some of the most encouraging results for reaction-enhancing catalysts come from one material in particular: tin (Sn). While ...

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

PCA graphs were built through combinations of PC1 vs PC2, ... "Molecular dynamic simulations unveil conformational dynamics of SARS-CoV-2 spike protein RBD and ACE2 receptor".

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 ...

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 ...

In these particular simulations, which were for 801,792 atoms in each lattice, the idea is to bombard the lattices with radiation and see what happens. On the Frontier and Quartz machines, 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 ...