This research area employs molecular dynamics (MD) simulations to unravel the intricate behaviour of molecules at the juncture between vapour and liquid phases. MD simulations provide atomistic ...

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

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 ...