The HIV-1 viral particle contains all the macromolecular components to infect host cells, typically CD4<sup>+</sup>T human cells, by fusion of the viral envelope with the cell plasma membrane. Such macromolecular components correspond to phospholipids, membrane glycoproteins, genomic RNA, and gag polyproteins; which are assembled during infection to furthermore undergo maturation and structural re-arrangements to form the virion. Here, exploiting the advances of molecular modeling, we present the first insights towards the construction of an all-atomistic model of the HIV-1 mature and immature virion. The model includes a twentyfour lipids bilayer with membrane glycoproteins, and the capsid protein. We review over the techniques proposed to build and prepare the system, as well as the steps required to simulate, analyze and characterize the HIV-1 virion model, which contains over 800 million atoms.

Unveiling the structural properties of HIV-1 vesicle from coarse-grain molecular dynamics simulations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.