Head of Biomolecular Simulations
Institut Pasteur de Montevideo, URUGUAY

Viruses vs. Computers: What we can get from Whole Virus Simulations

Host: A. Marcello


Host: A. Marcello

The stability of viral envelopes relies on a complex and dynamic network of intermolecular interactions that are only fully understood in the context of the entire virus structure.
Experimental determinations face significant challenges due to the small size of virus particles. However, modern multiscale molecular dynamics simulations enable the simulation of complete virus particles.

I will provide an overview of recent whole virus simulations and present several application examples illustrating the utility of these simulations. They include the identification of protein-lipid interactions in Flaviviruses that store energy in the membrane coat of the mature form; the thermal stabilization of circovirus capsid through a single point mutation; and the design of a potent variant-insensitive SARS- CoV-2 entry inhibitor.

Short Biosketch: Sergio Pantano got his degree in Physics at the National University of San Luis (Argentina) and his Ph.D. at the SISSA (Trieste, Italy) in 2001. Currently, he runs the group of Biomolecular Simulations at the Institut Pasteur de Montevideo. His research interests focus on the assembly and stability of Flavi and Circo viruses, for which he develops and applies multiscale simulation methods.

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