I'm excited to see where this, and Alphafold go. I'm also interested in a different direction for modeling proteins: ab-initio. I am curious if we can get a good-enough simulation of charge density around atoms to simulation folding using electric force models. It seems that chemists are using very computationally-intense models (HF, Kohn-Sham DFT etc) where the wave function (and therefore charge density) is modeled…
It's still unclear to me that using QM to simulate protein folding or enzymatic activity is a worthwhile endeavor. Even highly approximate QM methods don't seem significantly better than classical force fields for recapitulating folding dynamics, and the actual amount of computational effort required would be astronomical. I would recommend against it simply because we know of better, more economical methods, to get…
Re: A review on protein language models
#31QM give a lot of important solutions that are real that simpler models miss. But nature is of course unrestricted