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    Comparative Molecular Dynamics Simulation Studies of Protegrin-1 Monomer and Dimer in Two Different Lipid Bilayers

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    Wonpil-v97_p787-795.pdf (1016.Kb)
    Issue Date
    2009-08
    Author
    Rui, Huan
    Lee, Jinhyuk
    Im, Wonpil
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    Antimicrobial peptides interact specifically with the membrane of a pathogen and kill the pathogen by releasing its cellular contents. Protegrin-1 (PG-1), a β-hairpin antimicrobial peptide, is known to exist as a transmembrane monomer in a 1,2-dilauroylphosphatidylcholine (DLPC) bilayer and shows concentration-dependent oligomerization in a 1-palmitoyl-2-oleoylphosphatidylcholine (POPC) bilayer. To examine its structure, dynamics, orientation, and interaction in membranes, we performed comparative molecular dynamics simulations of PG-1 monomer and dimer in DLPC and POPC bilayers for a total of 840 ns. The PG-1 monomer exhibits larger tilting in DLPC than in POPC due to a hydrophobic mismatch. PG-1 tilting is dependent on its rotation angle. The specific orientation of PG-1 in membranes is governed by the interactions of its aromatic residues with lipid headgroups. The calculated 15N and 13CO chemical shifts of Val16 in DLPC reveal that there are different sets of tilt and rotation angles that satisfy the experimental values reasonably, suggesting that more experiments are needed to determine its orientation. The dimer simulations show that the dimer interface is better preserved in POPC than in DLPC because POPC's greater hydrophobic thickness causes reduced flexibility of the C-terminal strands. Both monomer and dimer simulations show membrane thinning around PG-1, largely due to arginine-lipid interactions.
    Description
    This is the publisher's version. Copyright 2009 by Elsevier.
    URI
    http://hdl.handle.net/1808/17463
    DOI
    https://doi.org/10.1016/j.bpj.2009.05.029
    Collections
    • Molecular Biosciences Scholarly Works [598]
    Citation
    Rui, Huan, Jinhyuk Lee, and Wonpil Im. "Comparative Molecular Dynamics Simulation Studies of Protegrin-1 Monomer and Dimer in Two Different Lipid Bilayers." Biophysical Journal 97.3 (2009): 787-95. http://dx.doi.org/10.1016/j.bpj.2009.05.029.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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