Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling

I share a paper I worked on about predicting virus mutations with Density Functional Theory.

Roadmap on Electronic Structure Codes in the Exascale Era

I share a recent publication I participated in that provides some insight on the future of electronic structure packages in the exascale era.

Five Japanese Foods

As a break from the usual research, here are some good things I recommend to eat in Japan.

BLAS Pitfalls with Mac OSX Accelerate Framework

Mac OSX comes with the Accelerate framework that contains BLAS, which is useful for us computational scientists. But there are some pitfalls to using it, which I discuss here with the help of f2py.

Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

I announce a publication about applying our complexity reduction framework to the study of α-ketoamide inhibitors of SARS-CoV-2. I also do some travel blogging about Tromsø, Norway.