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 ...

Structural and computational approaches uncover the molecular basis for dimerization, open-closed conformational transitions, and the dynamic behavior of the human angiotensin-I converting enzyme ...

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 ...