Researchers from Google DeepMind, BIFOLD, and TU Berlin have unveiled AI models that simulate molecular behavior without hard-coded physical laws, achieving competitive results through massive ...

Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science.

Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

Quantum simulation enables scientists to simulate and study complex systems that are challenging or even impossible using classical computers across various fields, including financial modeling, ...

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 ...

A joint research team between the Center for Quantum Information and Quantum Biology (QIQB) at The University of Osaka and Fixstars Corporation has demonstrated one of the world's largest classical ...

KAWASAKI, Japan, Dec 1, 2025 - (JCN Newswire) - - Fujitsu today announced the successful development of a technology for molecular dynamics (MD) simulation that enables atomic-level structural ...