Penetration of HIV-1 Tat47–57 into PC/PE Bilayers Assessed by MD Simulation and X-ray Scattering
AbstractThe 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. View Full-Text
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Neale, C.; Huang, K.; García, A.E.; Tristram-Nagle, S. Penetration of HIV-1 Tat47–57 into PC/PE Bilayers Assessed by MD Simulation and X-ray Scattering. Membranes 2015, 5, 473-494.
Neale C, Huang K, García AE, Tristram-Nagle S. Penetration of HIV-1 Tat47–57 into PC/PE Bilayers Assessed by MD Simulation and X-ray Scattering. Membranes. 2015; 5(3):473-494.Chicago/Turabian Style
Neale, Chris; Huang, Kun; García, Angel E.; Tristram-Nagle, Stephanie. 2015. "Penetration of HIV-1 Tat47–57 into PC/PE Bilayers Assessed by MD Simulation and X-ray Scattering." Membranes 5, no. 3: 473-494.