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 ...

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 ...

The formation of ice from supercooled water is a process that underpins natural phenomena ranging from cloud formation and climate regulation to technological applications such as cryopreservation.

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 ...

Scientists have found a way to see ultrafast molecular interactions inside liquids using an extreme laser technique once ...