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Membranes 2015, 5(3), 473-494; doi:10.3390/membranes5030473

Penetration of HIV-1 Tat47–57 into PC/PE Bilayers Assessed by MD Simulation and X-ray Scattering

1
Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, 110 8th St, Troy, NY 12180-3590, USA
2
Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, 110 8th St, Troy, NY 12180-3590, USA
3
Biological Physics Group, Department of Physics, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Maikel Rheinstadter
Received: 26 August 2015 / Accepted: 9 September 2015 / Published: 22 September 2015
(This article belongs to the Special Issue Membrane Structure and Dynamics)
View Full-Text   |   Download PDF [3843 KB, uploaded 22 September 2015]   |  

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. View Full-Text
Keywords: cell-penetrating peptide; lipid bilayers; peptide translocation; molecular dynamics simulation; X-ray scattering; HIV-1 Tat cell-penetrating peptide; lipid bilayers; peptide translocation; molecular dynamics simulation; X-ray scattering; HIV-1 Tat
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

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.

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