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).
Virtual Covalent Screening - Covalent drugs have been a big item in R&D over the last few years, and I wrote here about covalent fragments. The whole topic of reactive groups in small...
2 hours ago