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 ...

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 ...

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

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 ...

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 ...

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

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 ...

Professor Jiawen Chen and Associate Researcher Yan Wang from South China Normal University, in collaboration with Professor ...

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 ...

(Nanowerk News) Nanoplastics, emerging as persistent environmental pollutants, pose significant threats due to their durability and wide distribution in water bodies. Their interactions with natural ...