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Title: Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations

Abstract

We report that the detailed structural and mechanical properties of a tetraoleoyl cardiolipin (TOCL) bilayer were determined using neutron spin echo (NSE) spectroscopy, small angle neutron and X-ray scattering (SANS and SAXS, respectively), and molecular dynamics (MD) simulations. We used MD simulations to develop a scattering density profile (SDP) model, which was then utilized to jointly refine SANS and SAXS data. In addition to commonly reported lipid bilayer structural parameters, component distributions were obtained, including the volume probability, electron density and neutron scattering length density.

Authors:
 [1];  [2];  [3];  [1];  [1];  [4]
+ Show Author Affiliations
  1. Univ. of South Florida, Tampa, FL (United States). Dept. of Physics
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States). Dept. of Biochemistry and Cellular and Molecular Biology
  3. European Spallation Source (ESS), Lund (Sweden)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Sciences Directorate; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Joint Inst. of Neutron Science
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR). Spallation Neutron Source (SNS). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Institutes of Health (NIH)
OSTI Identifier:
1286806
Grant/Contract Number:  
AC05-00OR22725; DMR-1332208; AC02-05CH11231; AC05-00OR2275
Resource Type:
Accepted Manuscript
Journal Name:
Soft Matter
Additional Journal Information:
Journal Volume: 11; Journal Issue: 1; Journal ID: ISSN 1744-683X
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 59 BASIC BIOLOGICAL SCIENCES

Citation Formats

Pan, Jianjun, Cheng, Xiaolin, Sharp, Melissa, Ho, Chian-Sing, Khadka, Nawal, and Katsaras, John. Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations. United States: N. p., 2014. Web. doi:10.1039/C4SM02227K.
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Pan, Jianjun, Cheng, Xiaolin, Sharp, Melissa, Ho, Chian-Sing, Khadka, Nawal, & Katsaras, John. Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations. United States. https://doi.org/10.1039/C4SM02227K
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Pan, Jianjun, Cheng, Xiaolin, Sharp, Melissa, Ho, Chian-Sing, Khadka, Nawal, and Katsaras, John. Wed . "Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations". United States. https://doi.org/10.1039/C4SM02227K. https://www.osti.gov/servlets/purl/1286806.
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@article{osti_1286806,
title = {Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations},
author = {Pan, Jianjun and Cheng, Xiaolin and Sharp, Melissa and Ho, Chian-Sing and Khadka, Nawal and Katsaras, John},
abstractNote = {We report that the detailed structural and mechanical properties of a tetraoleoyl cardiolipin (TOCL) bilayer were determined using neutron spin echo (NSE) spectroscopy, small angle neutron and X-ray scattering (SANS and SAXS, respectively), and molecular dynamics (MD) simulations. We used MD simulations to develop a scattering density profile (SDP) model, which was then utilized to jointly refine SANS and SAXS data. In addition to commonly reported lipid bilayer structural parameters, component distributions were obtained, including the volume probability, electron density and neutron scattering length density.},
doi = {10.1039/C4SM02227K},
journal = {Soft Matter},
number = 1,
volume = 11,
place = {United States},
year = {Wed Oct 29 00:00:00 EDT 2014},
month = {Wed Oct 29 00:00:00 EDT 2014}
}
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https://doi.org/10.1039/C4SM02227K
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