Molecular dynamics simulations have emerged as a pivotal tool in the study of polymers and soft matter, enabling scientists to bridge the gap between atomistic detail and mesoscale phenomena. These ...

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 ...

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 ... of how to control ...

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 ...

The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the difference? Researchers are finding out. How molten carbon crystallizes into ...