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Coarse-grain model for lipid bilayer self-assembly and dynamics: Multiparticle collision description of the solvent
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Image of FIG. 1.
FIG. 1.

The lipid chain (left) and its schematic representation as a rod (right). The lipid consists of four beads linked by elastic FENE bonds (solid lines) and straightened by elastic bonds (dashed lines). The first bead (dark blue) is hydrophilic. Three other beads are hydrophobic, the terminal hydrophobic bead is shown as light blue.

Image of FIG. 2.
FIG. 2.

Membrane structures at three different temperatures: (a) /ε = 0.4, (b) /ε = 1.0 and (c) /ε = 2.0. The rod representation is used to display lipids. The solvent particles are not shown.

Image of FIG. 3.
FIG. 3.

Radial distribution functions of lipid head beads in the membrane at three different temperatures: (a) /ε = 0.4 (dashed black line), (b) /ε = 1.0 (thick blue line) and (c) /ε = 2.0 (thin red line).

Image of FIG. 4.
FIG. 4.

A cut through the simulation box showing the vertical structure of the bilayer and solvent particles at /ε = 1.0.

Image of FIG. 5.
FIG. 5.

Vertical density profiles for hydrophilic head beads (ρ, thick black line), hydrophobic tail beads (ρ, dashed blue line) and solvent particles (ρ, thin red line) at three different temperatures: (a) /ε = 0.4, (b) /ε = 1.0 and (c) /ε = 2.0. The scale is different for the solvent density profile.

Image of FIG. 6.
FIG. 6.

Diffusion of lipids in the membrane. Log-log plots of the mean square displacements (MSD) of the center of mass of a lipid are shown as functions of time for (a) /ε = 0.4, (b) /ε = 1.0 and (c) /ε = 2.0. The dashed and solid straight lines are linear fits for the subdiffusive and normal diffusive regimes, respectively.

Image of FIG. 7.
FIG. 7.

Self-assembly of the lipid bilayer. Six configurations at time moments (a) 0 δ, (b) 6000 δ, (c) 18 000 δ, (d) 160 000 δ, (e) 246 400 δ and (f) 300 000 δ are shown. The initial state (a) corresponds to the uniform mixture of lipids and the solvent (enhanced online). [URL: http://dx.doi.org/10.1063/1.4736414.1]doi: 10.1063/1.4736414.1.

Image of FIG. 8.
FIG. 8.

Dependence of the surface tension γ on the membrane area . The first five data points were used to determine the membrane stretching modulus.

Image of FIG. 9.
FIG. 9.

Power spectrum () of membrane height fluctuations. The solid line is the best fit of the simulation data, using the theoretical dependence (Eq. (12) ).

Image of FIG. 10.
FIG. 10.

Time dependence of the longitudinal (a) and transverse (b) velocity correlation functions for three different separations: = 0 (solid lines), = 2.5 (dashed lines), and = 5 (dotted lines).

Image of FIG. 11.
FIG. 11.

Longitudinal (circles) and transverse (squares) correlation functions () and (). The solid and dashed lines show the respective logarithm approximations given by Eq. (15) .



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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grain model for lipid bilayer self-assembly and dynamics: Multiparticle collision description of the solvent