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Center for Nonlinear Studies |
UPDATED TIME: The lipid envelopes of many pathogenic viruses protect them from the external environment and also play roles in viral entry into and fusion with host cells. Over the past 5 years my focus has been to build coarse-grained (CG) computational models of these outer envelopes. I will summarize the biophysical insights gained from analysis of CG molecular dynamics simulations of influenza and dengue viruses. My most recent efforts have focused on the construction of the lipid envelope of the HIV-1 virion, in an early-stage collaboration with the Theoretical and Computational Biophysics Group, University of Illinois at Urbana–Champaign. I will cover the initial efforts toward preliminary lipid packing, steric conflict resolution, and equilibration as we move toward the eventual goals of incorporating the viral membrane proteins and converting to an approximately 300 million particle atomistic system. The project is thus moving from the ‘outside in,’ first building the outer lipid envelope and eventually incorporating the previously built capsid.