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 ...
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First-principles simulations reveal quantum entanglement in molecular polariton dynamics
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 ...
Molecular dynamics simulations show how potassium passes through an ion channel at atomic resolution
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 ...
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