Molecular Dynamics Investigation of Lipid-Specific Interactions with a Fusion Peptide

Heller, William T.

doi:10.3390/biom14030285

Title: Molecular Dynamics Investigation of Lipid-Specific Interactions with a Fusion Peptide

Journal Article · 27 February 2024 · Biomolecules

DOI: https://doi.org/10.3390/biom14030285 · OSTI ID:2315042

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

The HIV-1 fusion peptide, which is a short hydrophobic peptide from the gp41 coat glycoprotein that participates in the infection of a cell, interacts with model lipid bilayer membranes in a concentration-dependent manner. The interaction of the peptide with the bilayer also strongly depends on the lipid composition. Here, molecular dynamics simulations were performed to investigate lipid-specific interactions that arise shortly after the binding of a less-fusogenic variant of the HIV-1 fusion peptide to a lipid bilayer composed of a mixture of dimyristoyl phosphatidylcholine and dimyristoyl phosphatidylglycerol. The impact of peptide concentration was also studied. An improved understanding was gained of the lipid-specific interactions experienced by the FP. New insight was also gained into how the peptide concentration changes these interactions.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2315042

Alternate ID(s):: OSTI ID: 2317756

Journal Information:: Biomolecules, Vol. 14, Issue 3; ISSN 2218-273X

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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60 APPLIED LIFE SCIENCES
HIV-1
viral fusion peptide
molecular dynamics simulations

Title: Molecular Dynamics Investigation of Lipid-Specific Interactions with a Fusion Peptide

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