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

• Published in: PLoS computational biology Vol. 18; no. 1; p. e1009781
• Main Authors: Bryer, Alexander J, Reddy, Tyler, Lyman, Edward, Perilla, Juan R
• Format: Journal Article
• Language: English
• Published: United States Public Library of Science 18.01.2022; Public Library of Science (PLoS)
• Subjects: Asymmetry; Biology and Life Sciences; Budding; Composition; Diffusion; Dynamic structural analysis; Genomes; HIV; HIV infection; HIV-1 - chemistry; HIV-1 - metabolism; Human immunodeficiency virus; Life cycles; Lipid bilayers; Lipid composition; Lipid rafts; Lipids; Liposomes; Liposomes - chemistry; Liposomes - metabolism; Medicine and Health Sciences; Membrane Lipids - chemistry; Membrane Lipids - metabolism; Membrane Microdomains - chemistry; Membrane Microdomains - metabolism; Metabolites; Molecular dynamics; Molecular Dynamics Simulation; Physiological aspects; Plasma; Proteins; Rigidity; Scale models; Simulation; Supercomputers; Tubes; Viruses; United States; United States > US; Texas
• ISSN: 1553-7358; 1553-734X; 1553-7358
• DOI: 10.1371/journal.pcbi.1009781

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.