An implicit solvent coarse-grained (CG) lipid model using three beads to reflect the basically molecular structure of two-tailed lipid is developed. In this model, the nonbonded interaction employs a variant MIE potential and the bonded interaction utilizes a Harmonic potential form. The CG force field parameters are achieved by matching the structural and mechanical properties of dipalmitoylphosphatidylcholine (DPPC) bilayers. The model successfully reproduces the formation of lipid bilayer from a random initial state and the spontaneous vesiculation of lipid bilayer from a disk-like structure. After that, the model is used to systematically study the vesiculation processes of spherical and cylindrical lipid droplets. The results show that the present CG model can effectively simulate the formation and evolution of mesoscale complex vesicles.

[1]
B.
Alberts
,
A.
Johnson
,
J.
Lewis
,
M.
Raff
,
K.
Roberts
, and
P.
Walter
,
Molecular Biology of the Cell
, 4th Edn.,
New York
:
Garland Science
, (
2002
).
[2]
S. A.
Wissing
,
O.
Kayser
, and
R. H.
Müller
,
Adv. Drug Delivery Rev.
56
,
1257
(
2004
).
[3]
A. S.
Hoffman
,
J. Control. Release
132
,
153
(
2008
).
[4]
A.
Mllertz
,
A.
Ogbonna
,
S.
Ren
, and
T.
Rades
,
J. Pharm. Pharmacol.
62
,
1622
(
2010
).
[5]
D. D.
Archibald
and
S.
Mann
,
Nature
364
,
430
(
1993
).
[6]
T.
Hatano
,
A. H.
Bae
,
M.
Takeuchi
,
N.
Fujita
,
K.
Kaneko
,
H.
Ihara
,
M.
Takafuji
, and
S.
Shinkai
,
Angew. Chem. Int. Ed.
116
,
471
(
2004
).
[7]
P.
Walde
and
S.
Ichikawa
,
Biomol. Eng.
18
,
143
(
2001
).
[8]
Z.
Wang
and
X.
He
,
J. Chem. Phys.
130
,
094905
(
2009
).
[9]
R.
Xu
,
Z.
Wang
,
H.
Li
, and
X.
He
,
Chin. J. Chem. Phys.
26
,
203
(
2013
).
[10]
S. V.
Bennun
,
M. I.
Hoopes
,
C.
Xing
, and
R.
Faller
,
Chem. Phys. Lipids
159
,
59
(
2009
).
[11]
O. N.
Steve
,
F. L.
Carlos
,
S.
Goundla
, and
L. K.
Michael
,
J. Phys.: Condens. Matter
16
,
R481
(
2004
).
[12]
E.
Brini
,
E. A.
Algaer
,
P.
Ganguly
,
C.
Li
,
F.
Rodriguez-Ropero
, and
N. F. A.
van der Vegt
,
Soft Matter
9
,
2108
(
2013
).
[13]
H. I.
Ingólfsson
,
C. A.
Lopez
,
J. J.
Uusitalo
,
D. H.
de Jong
,
S. M.
Gopal
,
X.
Periole
, and
S. J.
Marrink
,
WIREs Comput. Mol. Sci.
4
,
225
(
2013
).
[14]
S. J.
Marrink
,
A. H.
de Vries
, and
A. E.
Mark
,
J. Phys. Chem. B
108
,
750
(
2004
).
[15]
S. J.
Marrink
,
H. J.
Risselada
,
S.
Yefimov
,
D. P.
Tieleman
, and
A. H.
de Vries
,
J. Phys. Chem. B
111
,
7812
(
2007
).
[16]
O.
Mario
,
M.
Julien
, and
W. E.
Jonathan
,
J. Phys.: Condens. Matter
22
,
155106
(
2010
).
[17]
M.
Orsi
,
D. Y.
Haubertin
,
W. E.
Sanderson
, and
J. W.
Essex
,
J. Phys. Chem. B
112
,
802
(
2007
).
[18]
M.
Orsi
and
J. W.
Essex
,
PLoS ONE
6
,
e28637
(
2011
).
[19]
M.
Orsi
and
J. W.
Essex
,
Faraday Discuss.
161
,
249
(
2013
).
[20]
J. C.
Shelley
,
M. Y.
Shelley
,
R. C.
Reeder
,
S.
Bandy-opadhyay
, and
M. L.
Klein
,
J. Phys. Chem. B
105
,
4464
(
2001
).
[21]
W.
Shinoda
,
R.
DeVane
, and
M. L.
Klein
,
J. Phys. Chem. B
114
,
6836
(
2010
).
[22]
Z.
Wang
and
M.
Deserno
,
J. Phys. Chem. B
114
,
11207
(
2010
).
[23]
E. M.
Curtis
and
C. K.
Hall
,
J. Phys. Chem. B
117
,
5019
(
2013
).
[24]
G.
Brannigan
,
P. F.
Philips
, and
F. L. H.
Brown
,
Phys. Rev. E
72
,
011915
(
2005
).
[25]
G.
Brannigan
,
L.
Lin
, and
F.
Brown
,
Eur. Biophys. J.
35
,
104
(
2006
).
[26]
O.
Farago
,
J. Chem. Phys.
119
,
596
(
2003
).
[27]
I. R.
Cooke
and
M.
Deserno
,
J. Chem. Phys.
123
,
224710
(
2005
).
[28]
M.
Deserno
,
Macromol. Rapid Commun.
30
,
752
(
2009
).
[29]
A. J.
Sodt
and
T.
Head-Gordon
,
J. Chem. Phys.
132
, (
2010
).
[30]
[31]
D.
van der Spoel
and
P. J.
van Maaren
,
J. Chem. Theory Comput.
2
,
1
(
2005
).
[32]
W. F.
Van Gunsteren
and
H. J. C.
Berendsen
,
Mol. Simulat.
1
,
173
(
1988
).
[33]
B.
Hess
,
C.
Kutzner
,
D.
van der Spoel
, and
E.
Lindahl
,
J. Chem. Theory Comput.
4
,
435
(
2008
).
[34]
W.
Humphrey
,
A.
Dalke
, and
K.
Schulten
,
J. Mol. Graph.
14
,
33
(
1996
).
[35]
D.
Poger
and
A. E.
Mark
,
J. Chem. Theory Comput.
6
,
325
(
2010
).
[36]
J. F.
Nagle
and
S.
Tristram-Nagle
,
BBA-Rev. Biomembranes
1469
,
159
(
2000
).
[37]
U.
Seifert
,
Adv. Phys.
46
,
13
(
1997
).
[38]
V. A.
Harmandaris
and
M.
Deserno
,
J. Chem. Phys.
125
,
204905
(
2006
).
[39]
R.
Lipowsky
and
S.
Grotehans
,
Biophys. Chem.
49
,
27
(
1994
).
[40]
H. I.
Petrache
,
N.
Gouliaev
,
S.
Tristram-Nagle
,
R.
Zhang
,
R. M.
Suter
, and
J. F.
Nagle
,
Phys. Rev. E
57
,
7014
(
1998
).
[41]
R. W.
Glaser
,
S. L.
Leikin
,
L. V.
Chernomordik
,
V. F.
Pastushenko
, and
A. I.
Sokirko
,
BBA-Rev. Biomembranes
940
,
275
(
1988
).
[42]
H.
Leontiadou
,
A. E.
Mark
, and
S. J.
Marrink
,
Biophys. J.
86
,
2156
(
2004
).
[43]
T. V.
Tolpekina
,
W. K.
den Otter
, and
W. J.
Briels
,
J. Chem. Phys.
121
,
8014
(
2004
).
[44]
I.
Genco
,
A.
Gliozzi
,
A.
Relini
,
M.
Robello
, and
E.
Scalas
,
BBA-Rev. Biomembranes
1149
,
10
(
1993
).
[45]
E.
Karatekin
,
O.
Sandre
,
H.
Guitouni
,
N.
Borghi
,
P. H.
Puech
, and
F.
Brochard-Wyart
,
Biophys. J.
84
,
1734
(
2003
).
[46]
D. A.
Kolb
and
G.
Weber
,
Biochemistry
14
,
4471
(
1975
).
[47]
D. V.
Zhelev
and
D.
Needham
,
BBA-Rev. Biomembranes
1147
,
89
(
1993
).
[48]
J. N.
Israelachvili
,
D. J.
Mitchell
, and
B. W.
Ninham
,
J. Chem. Soc. Faraday Trans
272
,
1525
(
1976
).
[49]
Y.
Asai
,
Yakugaku Zasshi
124
,
965
(
2004
).
[50]
M. P.
Allen
and
D. J.
Tildesley
,
Computer Simulations of Liquids
,
New York
:
Oxford Science Publications
, (
1987
).
[51]
A. L.
Kuo
and
C. G.
Wade
,
Biochemistry
18
,
2300
(
1979
).
[52]
A.
Kukol
,
J. Chem. Theory Comput.
5
,
615
(
2009
).
[53]
K.
Yang
and
Y.
Ma
,
Soft Matter
8
,
606
(
2012
).
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