The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the difference? Researchers are finding out.

The model is trained on a massive dataset over 200 milliseconds of molecular dynamics simulations and half a million protein ...

Molecular dynamics model uses topological order parameter to show stratification of water molecules based on density.

Neutrinos are elementary particles that are predicted to be massless by the standard model of particle physics, yet their ...

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science.

Using state-of-the-art molecular dynamics simulation tools, the authors propose a mechanism of disordered protein recognition that reconciles contradictory findings of biochemical and structural ...

The success of a molecular dynamics simulation depends on the accuracy of the force field used to define the atomic interactions. It is challenging to train both classical and modern machine-learning ...

Molecular dynamics simulation combined with sophisticated visualization techniques may be one of the most powerful scientific tools for the study of atomic-level surface reactions during plasma-wall ...

MDGen enhances molecular dynamics simulations through generative modeling, capturing time-series dynamics and reducing costs for diverse molecular applications.

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 ...

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 ...