Describing the SARS-CoV-2 Spike protein

Adopting the methods that we have used to study the ribosome, we have more recently moved into the study of the SARS-CoV-2 spike protein. In this line of work, we have focused on understanding how the protein can undero an intricate conformational rearrangement (shown above) that is required for the virus to enter a cell. Through use of our SMOG class of models, we compared the dynamics when the protein is glycosylated and not glycosylated. This comparison showed how the protein gets ‘stuck’ when the glycans are present, where the intermediate allows the protein to more easily bind and infect the host/human cell. The results were published in eLife. For an overview of the simulated dynamics, see the press release video, below.

Since our simulations provided the first molecular description of the cell-fusion process, it has inspired much discussion in the field. Our simulations were even used to help generate the educational video below, which shows how the virus can ‘reach out’ and grab a human cell.