title: Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase.
abstract: 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. While 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 shown 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. These findings are explained on the basis of the interdigitation between bilayer leaflets and how interdigitation is related to other structural properties.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Vanderbilt University , Nashville, Tennessee 37212, United States.|Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University , Nashville, Tennessee 37212, United States.
authors.forename: Remco
authors.initials: R
authors.lastname: Hartkamp
authors.affiliation: Department of Chemical and Biomolecular Engineering, Vanderbilt University , Nashville, Tennessee 37212, United States.|Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University , Nashville, Tennessee 37212, United States.
authors.forename: Timothy C
authors.initials: TC
authors.lastname: Moore
authors.affiliation: Department of Chemical and Biomolecular Engineering, Vanderbilt University , Nashville, Tennessee 37212, United States.|Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University , Nashville, Tennessee 37212, United States.
authors.forename: Christopher R
authors.initials: CR
authors.lastname: Iacovella
authors.affiliation: GlaxoSmithKline Consumer Healthcare , 184 Liberty Corner Road, Suite 200, Warren, New Jersey 07059, United States.
authors.forename: Michael A
authors.initials: MA
authors.lastname: Thompson
authors.affiliation: GlaxoSmithKline Consumer Healthcare , 184 Liberty Corner Road, Suite 200, Warren, New Jersey 07059, United States.
authors.forename: Pallav A
authors.initials: PA
authors.lastname: Bulsara
authors.affiliation: GlaxoSmithKline Consumer Healthcare , 184 Liberty Corner Road, Suite 200, Warren, New Jersey 07059, United States.
authors.forename: David J
authors.initials: DJ
authors.lastname: Moore
authors.affiliation: Department of Chemical and Biomolecular Engineering, Vanderbilt University , Nashville, Tennessee 37212, United States.|Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University , Nashville, Tennessee 37212, United States.|Department of Chemistry, Vanderbilt University , Nashville, Tennessee 37212, United States.
authors.forename: Clare
authors.identifier: 0000-0002-8552-9135
authors.initials: C
authors.lastname: McCabe