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 language | English |
|---|---|
| Pages (from-to) | 5053-5060 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry B |
| Volume | 114 |
| Issue number | 15 |
| DOIs | |
| Publication status | Published - Apr 22 2010 |
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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 journal › Article
}
TY - JOUR
T1 - Coarse-grained molecular dynamics study of permeability enhancement in DPPC bilayers by incorporation of lysolipid
AU - Winter, Nicolas D.
AU - Schatz, George C
PY - 2010/4/22
Y1 - 2010/4/22
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=77951142209&partnerID=8YFLogxK
U2 - 10.1021/jp911309s
DO - 10.1021/jp911309s
M3 - Article
C2 - 20353246
AN - SCOPUS:77951142209
VL - 114
SP - 5053
EP - 5060
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 15
ER -