Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase

Hartkamp, Remco; Moore, Timothy C.; Iacovella, Christopher R.; Thompson, Michael A.; Bulsara, Pallav A.; Moore, David J.; McCabe, Clare

doi:10.1021/acs.jpcb.6b10192

Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase

Journal Article · Sun Nov 27 23:00:00 EST 2016 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.6b10192· OSTI ID:1480279

Hartkamp, Remco ^[1]; Moore, Timothy C. ^[1]; Iacovella, Christopher R. ^[1]; Thompson, Michael A. ^[2]; Bulsara, Pallav A. ^[2]; Moore, David J. ^[2]; ^[1]

Vanderbilt Univ., Nashville, TN (United States)
GlaxoSmithKline Consumer Healthcare, Warren, NJ (United States)

The structural properties of two-component gel-phase bilayers of distearylphosphatidylcholine (DSPC) and alcohol molecules with different compositions and chain lengths (12–24 carbons long) are studied via molecular dynamics simulations. Several bilayer properties, including area per lipid, tilt angle, chain interdigitation, and headgroup offset, are studied for each system and compared, revealing important structural implications depending upon headgroup size and chain length. Although tail tilt is the primary mechanism for single-component bilayers to balance tail attraction and headgroup repulsion, our results demonstrate that the lipid mixtures studied adjust this balance via an offset between the depths of the different molecular species in the bilayer; this behavior is found to depend both on composition and on the length of alcohol molecules relative to the length of DSPC tails. It is demonstrated that the structural properties of bilayers with asymmetric tail lengths depend strongly on the bilayer composition, while the composition has less influence on mixed-component bilayers with nearly symmetric tail lengths. Our results are explained on the basis of the interdigitation between bilayer leaflets and how interdigitation is related to other structural properties.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1480279

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 50 Vol. 120; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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