Molecular structures of fluid phosphatidylethanolamine bilayers obtained from simulation-to-experiment comparisons and experimental scattering density profiles

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DOIResolve DOI: http://doi.org/10.1021/jp511159q
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TypeArticle
Journal titleThe Journal of Physical Chemistry B
ISSN1520-6106
1520-5207
Volume119
Issue5
Pages19471956
AbstractFollowing our previous efforts in determining the structures of commonly used PC, PG, and PS bilayers, we continue our studies of fully hydrated, fluid phase PE bilayers. The newly designed parsing scheme for PE bilayers was based on extensive MD simulations, and is utilized in the SDP analysis of both X-ray and neutron (contrast varied) scattering measurements. Obtained experimental scattering form factors are directly compared to our simulation results, and can serve as a benchmark for future developed force fields. Among the evaluated structural parameters, namely, area per lipid A, overall bilayer thickness DB, and hydrocarbon region thickness 2DC, the PE bilayer response to changing temperature is similar to previously studied bilayers with different headgroups. On the other hand, the reduced hydration of PE headgroups, as well as the strong hydrogen bonding between PE headgroups, dramatically affects lateral packing within the bilayer. Despite sharing the same glycerol backbone, a markedly smaller area per lipid distinguishes PE from other bilayers (i.e., PC, PG, and PS) studied to date. Overall, our data are consistent with the notion that lipid headgroups govern bilayer packing, while hydrocarbon chains dominate the bilayer’s response to temperature changes.
Publication date
PublisherAmerican Chemical Society
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; NRC Canadian Neutron Beam Centre; National Research Council Canada
Peer reviewedYes
NPARC number23001558
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Record identifier9f16af25-9d91-47f7-b19b-387fe4c4022b
Record created2017-03-06
Record modified2017-03-23
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