Articles tagged with #publication

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.

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.

Complexity Reduction in Density Functional Theory: Locality in Space and Energy

I announce a publication I worked on in our series on Complexity Reduction. I provide a teaser for the paper results using a magic trick related to eigenvalues.

Experimental–theoretical study of laccase as a detoxifier of aflatoxins

I share a publication I worked on where we studied the Laccase enzyme for bioremediation application.

Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures

I announce a publication I worked on about studying mutations of the SARS-CoV-2 spike protein and describe some tools for studying mutations.