Awesome paper "Nonadiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation" The Journal of Physical Chemistry by Adrian Roitberg 🏳️‍⚧️ et al. We need more innovative tools like this to advance our understanding of excited-state dynamics! #computationalchemistry

I am honored to receive the Postdoctoral Excellence Award, and I’m grateful for the opportunity to work alongside such talented colleagues in the Department of Chemistry at UNC Chapel Hill. Thank you for the recognition and support! Genna Henagan Chapel Hill Native

The Langevin equation is the result of a coarse-graining procedure. It is not a force balance in the Newtonian sense. Learn more 👇 aippub.org/4a0aVCz

Oligomerization of fluorescent proteins limits their use in imaging. Simulations reveal key residues that stabilize the Sandercyanin tetramer, offering targets for monomerization. #fluorescentproteins @UNCchemistry Elisa Pieri Eleftherios Mainas Shaena Riddles pubs.acs.org/doi/full/10.10…

🤔 What will #PhysicalChemistry look like in 50 years? 🤔 #ACSPhysChemAu tackles that question in a recent Virtual Special Issue! Read for free ➡ go.acs.org/cdu

#HighlightOfTheWeek Structural reorganization of peptides caused by binding of Na+ ions. #compchem pubs.acs.org/doi/10.1021/ac…

Uranium is one of the hardest elements to simulate due to the large number of electrons, so I thought I would try it with Orb and remarkably it seems to behave well, even getting the melting point roughly correct. I think looking at this systematically for many metals with Orb

Molecular dynamics requires a lot of expert knowledge to set-up and analyze simulations. We set out to automate it with LLM agents: MDCrow!

Feynman on solving hard problems

Check out new work by Jordan in collaboration with Aaron Dinner and Petia Vlahovska ! arxiv.org/abs/2503.24120 We consider minimal protocels under non-equilibrium growth conditions and extract low (2) dimensional rules to describe their shapes.