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 ...

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

Molecular dynamics simulations have become an indispensable tool in deciphering the intricate interplay between alcohol and water at the molecular level. These simulations reveal the diverse ...

A recent study carried out my a group from MIT has introduced MDGen, a generative modeling approach for molecular dynamics ...

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