By combining AI with molecular dynamics simulations, researchers have developed a new tool to more accurately predict how ...

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 ...

Graduate student Millan Welman of the Hammes-Schiffer Group is first author on a new paper that presents a hierarchy of first ...

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 ...

By combining AI with molecular dynamics simulations, researchers at the Department of Energy's Oak Ridge National Laboratory ...