More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with ...

In recent years, Non-adiabatic molecular dynamics (NAMD) has achieved remarkable success in revealing the ultrafast microscopic mechanism of excited state dynamics in complex systems where electronic ...

Advances in structural biology have allowed scientists to determine molecular structures with atomic-level detail, sometimes ...

Beginning in the sixteenth century, Galileo, Hooke, and Mariotte provided new insights into the mathematics associated with the load/deflection behavior of structures such as columns, beams, springs, ...

Ammonia (NH 3) is an important molecule with many applications. The end product of the famed Haber–Bosch process, it is commonly synthesized to capture nitrogen for fertilizers, and is used for ...

For the first time, an international team has tracked at BESSY II how heavy molecules—in this case bromochloromethane—disintegrate into smaller fragments when they absorb X-ray light. Using a newly ...

By tracking aromatic ring movements inside proteins, researchers uncovered details of the molecular flexibility that enables ...

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the ...

In a study published in PNAS, a research team led by SHI Xinghua from the National Center for Nanoscience and Technology (NCNST) of the Chinese Academy of Sciences, in collaboration with GAO Huajian's ...

Researchers from the Institute of Science and Technology Austria (ISTA) together with international collaborators have now combined several methods to shed light on how proteins ‘breathe’ and how some ...