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

I have another paper to share, this time called Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling. In this paper, we used our BigDFT code to model the binding of SARS-CoV-2's spike protein to the human ACE2 receptor. Based on this analysis, we proposed a mutation (A484K) that might appear in the Omicron strain in the future. Our experimentalist colleagues then validated this prediction (don't worry, they didn't make any real viruses). In fact, this mutation did end up appearing in BA.2.86 while we were going through the peer review process. These results give us confidence that such predictions can be done with a BigDFT workflow going forward.

In January, we held a workshop on quantum chemistry at the RIKEN main campus in Wako. I was in charge of making the website, so you might notice some design similarities. As I mention in the about section, I made this blog using the MinimalXY theme for Pelican. This time I wanted to try a new theme, in particular one based on material design. But I haven't written CSS or HTML by hand since I was a college student! Fortunately, ChatGPT came to the rescue here, and basically was able to generate the whole thing based on my directions. I was incredibly impressed.

Since the conference was right after the New Year's holiday, I decided to head up early and explore the area. This time I went to Chiba city. It's a pretty fun city; I visited Chiba Port Tower, Inohana Castle, and the Natural History Museum. On the second day, I hopped on a train that went down the Boso Peninsula. I was hoping to get nice views of the ocean from the train window. I got that and more: it was a clear enough day that I could see distant Mount Fuji the whole time!

Photo of Mt. Fuji