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 ...

A view inside the trapped-ion quantum computer that carried out a first-of-its-kind simulation of molecular chemistry. A single atom has performed the first full quantum simulations of how certain ...

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 ...

Molecular dynamics simulations and free energy calculations of the self-assembly process of carbon nanotube porins reveal ...

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 ...

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 ...

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 ...

Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.