Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Water behaves in remarkable ways when heated and pressurized beyond its critical point. Under these extreme conditions, known as supercritical water, it no longer acts like an ordinary liquid. Instead ...

Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

During chemical reactions, atoms in the reacting substances break their bonds and re-arrange, forming different chemical ...

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 study published in Science Advances shares new insights into how two of the most common types of chimeric antigen receptor (CAR) T cells kill cancer. Investigators from Baylor College of Medicine, ...

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science. The study introduces BioEmu, a generative deep learning system that ...

Over the past decade, structural biology has been profoundly transformed by advances in computational power, algorithmic ...