Computational chemistry often requires specialized expertise, multiple software tools, and lengthy workflows. Researchers at the U.S. Department of Energy’s Argonne National Laboratory have developed ...

The world’s most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of ...

Researchers at The University of Manchester have created a physics‑informed machine‑learning model that can run molecular simulations for unprecedented lengths of time, even at temperatures as high as ...

A collaborative effort between Meta, Lawrence Berkeley National Laboratory and Los Alamos National Laboratory leverages Los Alamos' expertise in building tools for molecular screening capabilities.