Full scale structural, mechanical and dynamical properties of HIV-1 liposomes

Bryer, Alexander J.; Reddy, Tyler; Lyman, Edward; Perilla, Juan R.; Schlessinger, ed., Avner

doi:10.1371/journal.pcbi.1009781

Title: Full scale structural, mechanical and dynamical properties of HIV-1 liposomes

Journal Article · 18 January 2022 · PLoS Computational Biology (Online)

DOI: https://doi.org/10.1371/journal.pcbi.1009781 · OSTI ID:1842538

;

; Lyman, Edward;

; Schlessinger, ed., Avner

Enveloped viruses are enclosed by a lipid membrane inside of which are all of the components necessary for the virus life cycle; viral proteins, the viral genome and metabolites. Viral envelopes are lipid bilayers that adopt morphologies ranging from spheres to tubes. The envelope is derived from the host cell during viral replication. Thus, the composition of the bilayer depends on the complex constitution of lipids from the host-cell’s organelle(s) where assembly and/or budding of the viral particle occurs. Here, molecular dynamics (MD) simulations of authentic, asymmetric HIV-1 liposomes are used to derive a unique level of resolution of its full-scale structure, mechanics and dynamics. Analysis of the structural properties reveal the distribution of thicknesses of the bilayers over the entire liposome as well as its global fluctuations. Moreover, full-scale mechanical analyses are employed to derive the global bending rigidity of HIV-1 liposomes. Finally, dynamical properties of the lipid molecules reveal important relationships between their 3D diffusion, the location of lipid-rafts and the asymmetrical composition of the envelope. Overall, our simulations reveal complex relationships between the rich lipid composition of the HIV-1 liposome and its structural, mechanical and dynamical properties with critical consequences to different stages of HIV-1’s life cycle.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Institutes of Health (NIH); National Science Foundation (NSF); USDOE

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1842538

Report Number(s):: LA-UR-21-23831; 10.1371/journal.pcbi.1009781

Journal Information:: PLoS Computational Biology (Online), Journal Name: PLoS Computational Biology (Online) Journal Issue: 1 Vol. 18; ISSN 1553-7358

Publisher:: Public Library of Science (PLoS)Copyright Statement

Country of Publication:: United States

Language:: English

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59 BASIC BIOLOGICAL SCIENCES
97 MATHEMATICS AND COMPUTING
HIV-1
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computational virology

Title: Full scale structural, mechanical and dynamical properties of HIV-1 liposomes

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