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 ...

Researchers from Los Alamos National Laboratory, the Max Planck Institute, and Nvidia developed a teacher–student AI ...

Combining equilibrium and non-equilibrium approaches separates fluid into near-wall and bulk fluid regions, showing that all ...

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 ...

Researchers have used machine learning and supercomputer simulations to investigate how tiny gold nanoparticles bind to blood proteins. The studies discovered that favorable nanoparticle-protein ...

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: Deciding whether the electromagnetic fields in molecular polaritons should be ...