Coarse-grained molecular dynamics study of permeability enhancement in DPPC bilayers by incorporation of lysolipid

Nicolas D. Winter, George C Schatz

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

The enhanced permeability of flat lipid bilayer membranes at their gel to liquid-crystalline (LC) phase transition has been explored using coarse-grained molecular dynamics. The phase transition temperature, Tm, is deduced by monitoring the area per lipid, the lipid lateral diffusion constant, and the lipid-lipid radial distribution function. We find that a peak in the permeability coincides with the phase transition from the gel to LC state when lysolipid is present. This peak in permeability correlates with a jump in the area per lipid near the same temperature as well as increased fluctuations in the lipid bilayer free volume. At temperatures above Tm, the permeability is only slightly dependent on the amount of lysolipid present. The increased free volume due to the "missing tail" of the lysolipid is partially compensated for by a decrease in area per lipid as the amount of lysolipid increases. We also found that in the coarse-grained model a small amount (≤15 mol %) of lysolipid stabilizes the gel phase and increases the phase transition temperature, while a larger amount of lysolipid (20 mol %) reduces Tm back to that for pure DPPC, and bilayers consisting of ≥30 mol % lysolipid did not form a gel phase but still exhibited a peak in permeability near Tm for pure DPPC.

Original languageEnglish
Pages (from-to)5053-5060
Number of pages8
JournalJournal of Physical Chemistry B
Volume114
Issue number15
DOIs
Publication statusPublished - Apr 22 2010

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Lipids
lipids
Molecular dynamics
permeability
molecular dynamics
augmentation
Gels
Phase transitions
Lipid bilayers
Free volume
gels
Superconducting transition temperature
Crystalline materials
transition temperature
Liquids
Membrane Lipids
Distribution functions
liquids
radial distribution
Membranes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Coarse-grained molecular dynamics study of permeability enhancement in DPPC bilayers by incorporation of lysolipid. / Winter, Nicolas D.; Schatz, George C.

In: Journal of Physical Chemistry B, Vol. 114, No. 15, 22.04.2010, p. 5053-5060.

Research output: Contribution to journalArticle

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