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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. B 2019, 123, 12, 2697-2709
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    Revisiting Volumes of Lipid Components in Bilayers
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    • John F. Nagle
      John F. Nagle
      Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
      More by John F. Nagle
      Orcidhttp://orcid.org/0000-0002-9844-5934
    • Richard M. Venable
      Richard M. Venable
      Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States
      More by Richard M. Venable
    • Ezekiel Maroclo-Kemmerling
      Ezekiel Maroclo-Kemmerling
      Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
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    • Stephanie Tristram-Nagle
      Stephanie Tristram-Nagle
      Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
      More by Stephanie Tristram-Nagle
      Orcidhttp://orcid.org/0000-0003-2271-7056
    • Paul E. Harper
      Paul E. Harper
      Department of Physics & Astronomy, Calvin College, Grand Rapids, Michigan 49546, United States
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    • Richard W. Pastor
      Richard W. Pastor
      Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States
      More by Richard W. Pastor
      Orcidhttp://orcid.org/0000-0002-2454-5131
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2019, 123, 12, 2697–2709
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcb.8b12010
    Published March 5, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    In addition to obtaining the highly precise volumes of lipids in lipid bilayers, it has been desirable to obtain the volumes of parts of each lipid, such as the methylenes and terminal methyls on the hydrocarbon chains and the head group. Obtaining such component volumes from experiment and from simulations is re-examined, first by distinguishing methods based on apparent versus partial molar volumes. Although somewhat different, both these methods give results that are counterintuitive and that differ from results obtained by a more local method that can only be applied to simulations. These comparisons reveal differences in the average methylene component volume that result in larger differences in the head group component volumes. Literature experimental volume data for unsaturated phosphocholines and for alkanes have been used and new data have been acquired for saturated phosphocholines. Data and simulations cover extended ranges of temperature to assess both the temperature and chain length dependence of the component volumes. A new method to refine the determination of component volumes is proposed that uses experimental data for different chain lengths at temperatures guided by the temperature dependence determined in simulations. These refinements enable more precise comparisons of the component volumes of different lipids and alkanes in different phases. Finally, the notion of free volume is extended to components using the Lennard-Jones radii to estimate the excluded volume of each component. This analysis reveals that head group free volumes are relatively independent of thermodynamic phase, whereas both the methylene and methyl free volumes increase dramatically when bilayers transition from gel to fluid.

    Copyright © 2019 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcb.8b12010.

    • Volume data for diCn:0PC lipids in digital format; SIM-2 results for monolaurin glyceride; simulation properties; component-excluded volume radii and SIM-1 analysis; modified force field cutoffs for alkanes (PDF)

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    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2019, 123, 12, 2697–2709
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcb.8b12010
    Published March 5, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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