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Solvent-free coarse-grained lipid model for large-scale simulations
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10.1063/1.3541246
/content/aip/journal/jcp/134/5/10.1063/1.3541246
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/5/10.1063/1.3541246
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The cutoff function , the compact Gaussian weight function , and the repulsive potential . Schematic drawing of molecules is shown in the inset.

Image of FIG. 2.
FIG. 2.

Probability distribution of (a) the positions and (b) the orientation of the molecules in the planar membrane at N = 512, , ε = 2, , and . (a) The z components of and are shown with respect to the center of mass of the membrane () for . The dashed line represents of the molecules at . (b) The z component of the molecular orientation is shown for , 2, 4, and 8. The error bars are displayed at several data points.

Image of FIG. 3.
FIG. 3.

Sequential snapshots of the molecular self-assembly at N = 2000, , ε = 2, , , , and . (a) . (b) . (c) . (d) .

Image of FIG. 4.
FIG. 4.

Droplet-vesicle transition at N = 500, ε = 2, , , and . The lower and upper lines represent the radius of gyration in increasing or decreasing, respectively. Sliced snapshots are also shown at .

Image of FIG. 5.
FIG. 5.

Formation of vesicles from a droplet at N = 4000, ε = 2, , , and . The tilt coefficient is gradually increased as . Sliced snapshots are shown at (a) (), (b) , (c) , (d) , and (e) (). All molecules are also shown for in (c).

Image of FIG. 6.
FIG. 6.

Shape transition points of molecular aggregates between the droplet and the bilayer membrane (vesicles and disks) for various (a) N, (b) , (c) ε, and (d) . If not specified, N = 500, ε = 2, , and . The solid and dashed lines represent data with increasing and decreasing , respectively. The open and filled symbols represent data with fixed and , respectively.

Image of FIG. 7.
FIG. 7.

Surface tension γ of a flat membrane at N = 512, , ε = 2, , and . Dependence of γ on (a) the projected area per molecule and (b) the intrinsic area per molecule . The squares, triangles, and circles represent γ for , and 8, respectively. The error bars are smaller than the line thickness.

Image of FIG. 8.
FIG. 8.

Spectra of undulation modes of nearly planar, tensionless membranes (γ = 0) at N = 8192, , ε = 2, , and . Results for calculated from the molecular positions (+) and from the averaged positions on a square mesh (×) are shown. The inset shows the dependence of on , which is used to extract the bending rigidity κ.

Image of FIG. 9.
FIG. 9.

Line tension Γ of membrane edge at ε = 2, , , , and . The circles represent Γ calculated from a pore on the flat membrane at N = 2048. The solid line represents Γ calculated from the striped membrane at N = 512: .

Image of FIG. 10.
FIG. 10.

Time development of the probability difference of the molecules in the upper and lower monolayers at N = 512, , ε = 2, , and . At the initial states (t = 0), and . The error bars are displayed at several data points.

Image of FIG. 11.
FIG. 11.

Parameter dependence of (a) the intrinsic area per molecule, (b) area compression modulus , (c) bending rigidity κ, (d) line tension Γ, and (e) diffusion coefficient D for the tensionless membrane at , , and . The circles and squares represent data for ε = 2 and 8, respectively.

Image of FIG. 12.
FIG. 12.

Parameter ε dependence of (a) , (b) , (c) κ, (d) Γ, and (e) D for , , and . The triangles, circles, and squares represent data for , 4, and 8, respectively.

Image of FIG. 13.
FIG. 13.

Bending rigidity κ dependence on (a) , (b) , and (c) for , ε = 2, and . The solid lines with squares, circles, and triangles represent data for , , and , respectively. The dashed lines with crosses and diamonds represent data for and 8, respectively.

Image of FIG. 14.
FIG. 14.

Parameter dependence of (a) , (b) , (c) Γ, and (d) D for , ε = 2, and . The squares, circles, and triangles represent data for , , and , respectively.

Image of FIG. 15.
FIG. 15.

Parameter dependence of (a) , (b) , (c) Γ, and (d) D for , ε = 2, and . The squares and circles represent data for and 8, respectively.

Image of FIG. 16.
FIG. 16.

Line tension Γ dependence on at ε = 2 or 8, or , and . (a) The diamonds, squares, triangles, and circles represent data for , and 8, respectively. (b), (c) The squares, triangles, and circles represent data for , and 8, respectively.

Image of FIG. 17.
FIG. 17.

Parameter dependence of (a) , (b) , (c) κ, and (d) D for , ε = 2, and . The squares and circles represent data for and 8, respectively.

Image of FIG. 18.
FIG. 18.

Half lifetime of flip-flop motion. (a) Dependence on at , ε = 2, and . The dashed lines represent the free-energy barrier estimated by the orientation distribution shown in Fig. 2(b). (b) Dependence on at and ε = 2. (c) Dependence on ε at , , and . (d) Dependence on at and .

Image of FIG. 19.
FIG. 19.

Sequential snapshots of vesicle rupture at N = 2000, ε = 2, , , , and . (a) . (b) . (c) .

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/content/aip/journal/jcp/134/5/10.1063/1.3541246
2011-02-01
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solvent-free coarse-grained lipid model for large-scale simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/5/10.1063/1.3541246
10.1063/1.3541246
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