Life Sciences Seminar: The functional evolution of target receptor binding of Betacoronaviruses in the past, present, and uncertain future
The functional evolution of target receptor binding of Betacoronaviruses in the past, present, and uncertain future
Dr. Gregory Babbitt
Thomas H. Gosnell School of Life Sciences, RIT
With this method, we demonstrate some trends in the functional evolution of viral binding in humans, including the recent delta variant of SARS-CoV-2.
Comparative functional analysis of the dynamic interactions between various Betacoronavirus mutant strains and broadly utilized target proteins such as ACE2, crucial for a more complete understanding of zoonotic spillovers of viruses that cause severe respiratory diseases such as COVID-19. Here, we employ machine learning to replicate sets of nanosecond scale GPU accelerated molecular dynamics simulations to statistically compare and classify atom motions of these target proteins in both the presence and absence of different endemic and emergent strains of the viral receptor binding domain (RBD) of the S spike glycoprotein. With this method, we demonstrate some important recent trends in the functional evolution of viral binding to human ACE2 in both endemic and emergent human strains, including the recent delta variant of SARS-CoV-2. We compare these trends to viral target binding in potential likely progenitor species (e.g Rhinolophus and Tylonycteris bats). We then explore the Gibbs free energy impacts of ACE2 genetic variation on SARS-CoV-2 target binding across 40 vertebrates in a new ongoing effort to find non-random patterns of sequence evolution affecting binding that might computationally validate the taxonomic origin of SARS-CoV-2 and help further predict likelihood of zoonotic spillover among different taxonomic groups.
Beginners, undergraduates, graduates. Those with interest in the topic.
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When and Where
Open to the Public