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).
Finding the reference molecule for a pKa calculation using RDKit - This is prototype code related to this project. I use Histamine as an example which has two ionizable sites: a primary amine and an imidazole ring. The...
2 days ago