I liked this paper by J. Neugebauer. And of course his cover picture already caught my sympathy. Do you recognize green fluorescent protein and rhodopsin?
The article is about density embedding schemes. And what advantages density embedding has over QM/MM. And finally - which is quite challenging - how to get a polarizable environment in a frozen density embedding formalism.
A nicely written paper - something about DFT, where I feel like I understood part of it (which is quite an accomplishment).
Prediction of amine pKa values of drug-like molecules using semiempirical QM methods - take 2 - I screwed up some of the calculations describes in this post so I am starting fresh. In an earlier study we showed that pKa values could be computed fairly...
3 days ago