Molecular dynamics simulations have emerged as a crucial tool for elucidating the intricate behaviour of ions in various solvents. Recent advances in ab initio techniques and hybrid quantum mechanical ...

Solvation theory investigates the energetic and structural effects when solutes interact with surrounding solvent molecules, providing a fundamental framework to understand processes as diverse as ...

Liquids and solutions may look simple, but on the molecular scale they are constantly shifting and reorganizing. When sugar dissolves in water, each sugar molecule quickly becomes surrounded by fast ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that they have been using to track how atoms and molecules move through a system ...

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 ...

The exascale- class Frontier supercomputer set a new standard for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than previous simulations of ...