Identifying Areas of Enhanced Flexibility in the SARS-CoV-2 Spike Protein with Computational Methods

Session: (Virtual) Oral Panel—Health and Social Science

The SARS-CoV-2 virus responsible for the COVID-19 pandemic has become one of the most well-known and influential viruses of the 21st century. This research utilizes three different computational methods with varying predicted levels of detail both to compare the methods against one another as well as to analyze atomistic molecular dynamics simulations of the SARS-CoV-2 spike protein to look for regions of enhanced flexibility. Previously established theoretical models of protein binding indicate a correlation between local flexibility and increased binding capabilities, the likes of which are of interest because they may be of importance for the protein in performing its biological function. As the computational methods increase in predicted accuracy, so too do the level of detail in the dynamics of the spike protein that they model. These results show enhanced flexibility of the spike protein in the functional regions that have been previously described and published in literature, other flexible regions not previously documented in literature that may be of interest, and promising results for the future of coarse-grain analysis of large multi-subunit proteins.