Molecular Structures of Fluid Phosphatidylethanolamine Bilayers Obtained from Simulation-to-Experiment Comparisons and Experimental Scattering Density Profiles

Kučerka, Norbert; van Oosten, Brad; Pan, Jianjun; Heberle, Frederick A.; Harroun, Thad A.; Katsaras, John

doi:10.1021/jp511159q

Title: Molecular Structures of Fluid Phosphatidylethanolamine Bilayers Obtained from Simulation-to-Experiment Comparisons and Experimental Scattering Density Profiles

Journal Article · Mon Dec 01 00:00:00 EST 2014 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/jp511159q· OSTI ID:1265512

Kučerka, Norbert ^[1]; van Oosten, Brad ^[2]; Pan, Jianjun ^[3]; Heberle, Frederick A. ^[4]; Harroun, Thad A. ^[2]; Katsaras, John ^[5]

National Research Council, Chalk River, ON (Canada). Canadian Neutron Beam Centre; Comenius Univ., Bratislava (Slovakia). Faculty of Pharmacy. Dept. of Physical Chemistry of Drugs; Joint Inst. for Nuclear Research (JINR), Dubna (Russian Federation). Frank Lab. of Neutron Physics
Brock Univ., St. Catharines, ON (Canada). Dept. of Physics
Univ. of South Florida, Tampa, FL (United States). Dept. of Physics; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biology and Soft Matter Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biology and Soft Matter Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Biology and Soft Matter Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Joint Inst. for Neutron Sciences

In this paper, following 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 D_B, and hydrocarbon region thickness 2D_C, 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. Finally and 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1265512

Journal Information:: Journal of Physical Chemistry. B, Vol. 119, Issue 5; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 59 works

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