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Coarse-grained modeling of interactions of lipid bilayers with supports
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View: Figures


Image of FIG. 1.
FIG. 1.

Interaction energy as a function of vertical position for a lipid head group placed over the surface of a hexagonally corrugated substrate at the three vertices of twofold (short dashed), threefold (long dashed), and sixfold (dotted) symmetries. The asymptotic large-distance potential (solid) from Eq. (1) and the numerically integrated effective potential (bold solid) are shown as well. The inset illustrates three surface particles with the irreducible area shaded.

Image of FIG. 2.
FIG. 2.

Variable corrugation levels with particle spacings of (left) and (right).

Image of FIG. 3.
FIG. 3.

Energy histograms for single lipid interactions with the surface are shown for Monte Carlo (MC) (top) calculations where particle spacings are (bold solid), (long dash), (short dash), (dotted), and for a continuous surface (solid). For molecular dynamics (bottom) simulations, similar histograms were developed from energy calculations over divided into 200 bins on surfaces with (solid) and (dotted) spacing. For this calculation the Lennard-Jones-cutoff has been extended to to be more comparable to the MC calculations with no cutoff.

Image of FIG. 4.
FIG. 4.

Density profile for free (top) and supported (bottom) bilayers (the surface is on the left side). Plots show the number density distributions for head groups (solid), middle groups (dashed), and tail groups (dotted) with distances relative to the bilayer center of mass.

Image of FIG. 5.
FIG. 5.

Pressure profile for free (dotted) and supported (solid) bilayer at constant (zero) tension; the surface is on the left. Distances are relative to the center of mass of the bilayer.

Image of FIG. 6.
FIG. 6.

Tension as a function of area per lipid with trend lines for a free bilayer (squares, solid), a supported bilayer with substrate interactions excluded (circles, dashed), and a supported bilayer with substrate interactions included (triangles, dotted).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained modeling of interactions of lipid bilayers with supports