Atomistic Dynamics of a Complete Zika Virus Envelope

Emad Tajkhorshid, University of Illinois at Urbana-Champaign

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In 2015, a rampant epidemic of Zika virus infection spread from Brazil to the rest of the Americas, extending its reach even to some island nations in the Pacific. The responsible pathogen, the Zika virus (ZIKV), poses a major health concern. Infections have been linked to Guillain-Barre syndrome in adults and microencephaly in infants contracting the virus from their mothers during pregnancy. The dangers posed by ZIKV and other flaviri like the West Nile virus and dengue virus necessitate a better understanding of these microorganisms. Enhanced knowledge of these viruses can allow effective drugs and vaccines to be developed to combat future outbreaks. The primary goal of this project is to provide an atomistic description of the ZIKV envelope, the outer shell of the virus particle, via modeling and molecular dynamics simulations. We also aim at exploring how the stability of the viral envelope depends on the presence of a lipid bilayer and its composition. Recently published cryo-EM structures of the ZIKV envelope give us a unique opportunity to construct an atomistic model of the complete ZIKV envelope. We will use this model to conduct MD studies of the envelope's structural dynamics under varying temperatures and lipid compositions. We will simulate the ZIKV envelope under three conditions: without lipids, with neutral lipids only, and with native anionic lipid content. This will allow us to characterize the role of lipids in viral envelope stability.