New preprint describing our GNN charge model, AshGC!
Since QM methods of charge assignment scale poorly to larger molecules, and are also conformation dependent, AshGC leads to major performance improvements in this critical step in force field parameterization.
chemrxiv.org/engage/chemr...
Have you read about our GNN model for assigning partial charges? It's at the heart of both our Sage 2.3.0 force field and the protein force field we're developing. The paper was published last month in JCTC.
pubs.acs.org/doi/10.1021/...
Pretty much the death knell of US research universities as we know it. Industry scientists, if you want to have any graduate students applying to your posted jobs 5 years from now, have your bosses complain to congress/the administration. . .
The first article of volume 7 is out now!
Learn how to simulate molecular dynamics in electronic excited states, beyond the Born-Oppenheimer approximation, with this best practices article by Prlj et al on nonadiabatic dynamics! #compchem
doi.org/10.33011/liv...
Funneling congressionally-mandated money away from universities to business. 20-30% cuts in NSF programs to fund X-labs.
We wrote a response to a recent @science.org news article "NIH’s proposed caps on open-access publishing fees roil scientific community", in which we highlight the importance of community-run journals. Sadly our letter was rejected, but you can read it here:
livecomsjournal.org/index.php/li...
'Alchemical' was not an allowed word in the NYT 'Spelling Bee' today.
We report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sa...
Partial atomic charges are a fundamental component underlying classical molecular simulations, but assigning charges remains a computational bottleneck; many common methods rely on quantum mechanical ...
