offering an intuitive understanding of the molecular interactions and processes. By following these steps, Molecular Dynamics Simulations provide a dynamic window into the microscopic world, allowing ...

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

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research ... the simulated atoms to the 900,000 cores on a single WSE. Interactions ...

The studies discovered that favorable nanoparticle-protein interactions can be predicted from machine learning models that are trained from atom-scale molecular dynamics simulations. The new ...

In a breakthrough, researchers at the University of Sydney have, for the first time, used a quantum computer to simulate the real-time chemical dynamics of actual molecules. This milestone marks a ...

More than a hundred experts in molecular simulation have published a paper in the journal Nature Methods calling for a paradigm shift in molecular dynamics data management. The paper, led by ...

Moreover, the researchers observed two-axis twisting dynamics within their ... are a promising platform for quantum simulations, the tunable molecular interactions using Floquet engineering ...