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

Ammonia 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 refrigeration ...

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 ...

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 ...

High-entropy alloys, characterized by high-entropy, lattice distortion, sluggish diffusion, and the "cocktail" effect due to their multiple elements, are promising for various applications, including ...