TY - JOUR
T1 - Composition dependence of water permeation across multicomponent gel-phase bilayers
AU - Hartkamp, Remco
AU - Moore, Timothy C.
AU - Iacovella, Christopher R.
AU - Thompson, Michael A.
AU - Bulsara, Pallav A.
AU - Moore, David J.
AU - McCabe, Clare
N1 - Accepted Author Manuscript
PY - 2018
Y1 - 2018
N2 - The permeability of multicomponent phospholipid bilayers in the gel phase is investigated via molecular dynamics simulation. The physical role of the different molecules is probed by comparing multiple mixed-component bilayers containing distearylphosphatidylcholine (DSPC) with varying amounts of either the emollient isostearyl isostearate or long-chain alcohol (dodecanol, octadecanol, or tetracosanol) molecules. Permeability is found to depend on both the tail packing density and hydrogen bonding between lipid headgroups and water. Whereas the addition of emollient or alcohol molecules to a gel-phase DSPC bilayer can increase the tail packing density, it also disturbed the hydrogen-bonding network, which in turn can increase interfacial water dynamics. These phenomena have opposing effects on bilayer permeability, which is found to depend on the balance between enhanced tail packing and decreased hydrogen bonding.
AB - The permeability of multicomponent phospholipid bilayers in the gel phase is investigated via molecular dynamics simulation. The physical role of the different molecules is probed by comparing multiple mixed-component bilayers containing distearylphosphatidylcholine (DSPC) with varying amounts of either the emollient isostearyl isostearate or long-chain alcohol (dodecanol, octadecanol, or tetracosanol) molecules. Permeability is found to depend on both the tail packing density and hydrogen bonding between lipid headgroups and water. Whereas the addition of emollient or alcohol molecules to a gel-phase DSPC bilayer can increase the tail packing density, it also disturbed the hydrogen-bonding network, which in turn can increase interfacial water dynamics. These phenomena have opposing effects on bilayer permeability, which is found to depend on the balance between enhanced tail packing and decreased hydrogen bonding.
UR - http://resolver.tudelft.nl/uuid:048ce7a3-962a-4b7e-b0b2-b1df7930344b
UR - http://www.scopus.com/inward/record.url?scp=85044745879&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.8b00747
DO - 10.1021/acs.jpcb.8b00747
M3 - Article
AN - SCOPUS:85044745879
SN - 1520-6106
VL - 122
SP - 3113
EP - 3123
JO - The Journal of Physical Chemistry Part B (Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter)
JF - The Journal of Physical Chemistry Part B (Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter)
IS - 12
ER -