Coarse-grained model for saturated phospholipids: 1,2-didecanoyl-sn-glycero-3-phosphocholine (DCPC), 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) and unsaturated phospholipids: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1,2- dioleoyl-sn-glycero-3-phosphocholine (DOPC) is introduced within the single chain mean field theory. A single set of parameters adjusted for DMPC bilayers gives an adequate description of equilibrium and mechanical properties of a range of saturated lipid molecules that differ only in length of their hydrophobic tails and unsaturated (POPC, DOPC) phospholipids which have double bonds in the tails. A double bond is modeled with a fixed angle of 120°, while the rest of the parameters are kept the same as saturated lipids. The thickness of the bilayer and its hydrophobic core, the compressibility, and the equilibrium area per lipid correspond to experimentally measured values for each lipid, changing linearly with the length of the tail. The model for unsaturated phospholipids also fetches main thermodynamical properties of the bilayers. This model is used for an accurate estimation of the free energies of the compressed or stretched bilayers in stacks or multilayers and gives reasonable estimates for free energies. The proposed model may further be used for studies of mixtures of lipids, small molecule inclusions, interactions of bilayers with embedded proteins.

1.
B.
Alberts
,
Molecular Biology of the Cell
, 5th ed. (
Garland Science
,
New York
,
2008
).
2.
P. L.
Yeagle
,
The Structure of Biological Membranes
, 2nd ed. (
CRC Press
,
2005
).
3.
A. M.
Dopico
and
G. J.
Tigyi
,
Methods Mol. Biol.
400
,
1
(
2007
).
4.
B.
Halliwell
and
J. M.
Gutteridge
,
Methods in Enzymology
(
Elsevier
,
1990
), Vol.
186
, pp.
1
85
.
5.
M.
Müller
,
K.
Katsov
, and
M.
Schick
,
J. Polym. Sci. B: Polym. Phys.
41
,
1441
1450
(
2003
).
6.
M.
Müller
,
K.
Katsov
, and
M.
Schick
,
Phys. Rep.
434
,
113
(
2006
).
7.
M.
Venturoli
,
M. M.
Sperotto
,
M.
Kranenburg
, and
B.
Smit
,
Phys. Rep.
437
,
1
(
2006
).
8.
A. P.
Lyubartsev
,
Eur. Biophys. J.
35
,
53
(
2005
).
9.
S.
Pogodin
and
V. A.
Baulin
,
Soft Matter
6
,
2216
(
2010
).
10.
A.
Ben-Shaul
,
I.
Szleifer
, and
W. M.
Gelbart
,
J. Chem. Phys.
83
,
3597
(
1985
).
11.
I.
Szleifer
,
A.
Ben-Shaul
, and
W. M.
Gelbart
,
J. Chem. Phys.
83
,
3612
(
1985
).
12.
A.
Ben-Shaul
,
I.
Szleifer
, and
W. M.
Gelbart
,
J. Chem. Phys.
85
,
5345
(
1986
).
13.
Z. A.
Al-Anber
,
J.
Bonet-Avalos
, and
A. D.
Mackie
,
J. Chem. Phys.
122
,
104910
(
2005
).
14.
A. G.
Daful
,
V. A.
Baulin
,
J. B.
Avalos
, and
A. D.
Mackie
,
J. Phys. Chem. B
115
,
3434
(
2011
).
15.
K. C.
Daoulas
and
M.
Muller
,
J. Chem. Phys.
125
,
184904
(
2006
).
16.
O. G.
Mouritsen
,
Life-as A Matter of Fat: The Emerging Science of Lipidomics
(
Springer
,
2005
).
17.
Y.
Smirnova
,
S.
Aeffner
,
J.
Risselada
,
T.
Salditt
,
S. J.
Marrink
,
M.
Mueller
, and
V.
Knecht
,
Soft Matter
9
,
10705
(
2013
).
18.
S.
Pogodin
and
V.
Baulin
,
Curr. Nanosci.
7
,
721
(
2011
).
19.
Polymers at Interfaces
, 1st ed. (
Chapman & Hall
,
London/New York
,
1993
).
20.
R. B.
Thompson
,
T.
Jebb
, and
Y.
Wen
,
Soft Matter
8
,
9877
(
2012
).
21.
M. N.
Rosenbluth
and
A. W.
Rosenbluth
,
J. Chem. Phys.
23
,
356
(
1955
).
22.
N.
Kučerka
,
Y.
Liu
,
N.
Chu
,
H. I.
Petrache
,
S.
Tristram-Nagle
, and
J. F.
Nagle
,
Biophys. J.
88
,
2626
(
2005
).
23.
N.
Kučerka
,
S.
Tristram-Nagle
, and
J. F.
Nagle
,
J. Membr. Biol.
208
,
193
(
2006
).
24.
J. F.
Nagle
,
R.
Zhang
,
S.
Tristram-Nagle
,
W.
Sun
,
H. I.
Petrache
, and
R. M.
Suter
,
Biophys. J.
70
,
1419
(
1996
).
25.
M.
Feig
,
Molecular Modeling of Proteins
(
Springer
,
2008
), pp.
181
196
.
26.
J. C.
Mathai
,
S.
Tristram-Nagle
,
J. F.
Nagle
, and
M. L.
Zeidel
,
J. Gen. Physiol.
131
,
69
(
2007
).
27.
N.
Kučerka
,
M.-P.
Nieh
, and
J.
Katsaras
,
Biochim. Biophys. Acta
1808
,
2761
(
2011
).
28.
D.
Gauger
,
C.
Selle
,
H.
Fritzsche
, and
W.
Pohle
,
J. Mol. Struct.
565–566
,
25
(
2001
).
29.
E.
Schneck
,
F.
Sedlmeier
, and
R. R.
Netz
,
Proc. Natl. Acad. Sci. U.S.A.
109
,
14405
(
2012
).
30.
V.
Varma
,
M.
Taalbi
,
J.
Collins
,
W.
Tamura-Lis
, and
L.
Lis
,
J. Colloid Interface Sci.
133
,
426
(
1989
).
31.
D. M.
Leneveu
,
R. P.
Rand
, and
V. A.
Parsegian
,
Nature (London)
259
,
601
(
1976
).
32.
C. F.
McCabe
and
G. J.
Cole
,
Brain Res. Dev. Brain Res.
70
,
9
(
1992
).
You do not currently have access to this content.