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 ...

Graduate student Millan Welman of the Hammes-Schiffer Group is first author on a new paper that presents a hierarchy of first principles simulations of the dynamics of molecular polaritons. The ...

They are literally channels for communication: Pore-forming proteins in living cells, termed ion channels, are embedded in the outer membrane of almost all cell types and play a crucial role in the ...

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 ...