U.S. scientists have discovered a hidden molecular “switch” that herpes viruses rely on to invade cells. By combining AI, ...

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 ...

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 ...

Shown here is an Illustration of predicted binding modes between a large, flexible ligand and its protein receptor, depicting the dynamics influencing the strength of the molecular interactions. By ...

Researchers test state-of-the-art models on diverse RNA structures, opening doors for RNA-based therapies and drug design Ribonucleic acid (RNA) is one of life’s most versatile molecules, with roles ...

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. Subscribe to our newsletter for the ...

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

Science is a subject built on doing. Students learn chemistry through titrations, biology through dissections, physics through motion experiments, and earth science through field observations. That ...

2026 will be a transformative year in this area — one where force fields redefine the boundaries of atomistic simulation, making previously unthinkable modeling and discoveries routine. With workflows ...