penetration of hiv-1 tat47–57 into pc/pe bilayers assessed by md simulation and x-ray scattering

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ID: 244209
2015
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Abstract
The interactions of the basic, cell-penetrating region (Y47GRKKRRQRRR57) of the HIV-1 Tat protein with dioleoylphosphatidylcholine (DOPC) bilayers were previously assessed by comparing experimental X-ray diffuse scattering with atomistic molecular dynamics simulations. Here, we extend this investigation by evaluating the influence of phosphatidylethanolamine (PE) lipids. Using experimental bilayer form factors derivedfrom X-ray diffuse scattering data as a guide, our simulations indicate that Tat peptides localize close to the carbonyl-glycerol group in the headgroup region of bilayers composed of either DOPC or DOPC:DOPE (1:1) lipid. Our results also suggest that Tat peptides may more frequently insert into the hydrophobic core of bilayers composed of PC:PE (1:1) lipids than into bilayers composed entirely of PC lipids. PE lipids may facilitate peptide translocation across a lipid bilayer by stabilizing intermediate states in which hydrated peptides span the bilayer.
Reference Key
neale2015membranespenetration Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Chris Neale;Kun Huang;Angel E. García;Stephanie Tristram-Nagle
Journal advances in pharmacological sciences
Year 2015
DOI
10.3390/membranes5030473
URL
http://www.mdpi.com/2077-0375/5/3/473
Keywords
molecular dynamics simulation cell-penetrating peptide x-ray scattering hiv-1 tatchemical technologychemical engineering

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