Figure 1.
Voronoi tessellation of a leaflet of the lo (left) and small ld (right) nanodomain membranes after 20 ns of simulation.
Key atoms for each molecule are plotted: DOPC (green), DSPC (blue) and Chol (red).
Table 1.
Average values of structural properties of the simulated homogeneous membranesa,b.
Figure 2.
Distribution of organohalogen molecules inside a bilayer.
(a) Mass density profiles for a DOPC:12chlf bilayer. The profile for ctcl from a DOPC:12ctcl simulation has been also plotted. (b) PMF profile for chlf and ctcl molecules inside the bilayer (bottom) and the trajectory of a chlf molecule tracked for 24 ns (vertical arrow). (c) Profile of the average dipole orientation angle α. In the inset, the preferred orientation of a chlf molecule in the inner lipid/water interface is shown. Green and cyan sticks correspond to DOPC and water molecules, respectively. Green beads represent phosphate groups, whereas chlf has been augmented for clarity: blue beads correspond to Cl atoms and the red bead stands for the H atom.
Figure 3.
Electric potential profiles for DOPC bilayers with different amounts of chlf and ctcl molecules.
The profiles are plotted in the scaled distance to the bilayer center.
Figure 4.
Lateral pressure profiles for (a) DOPC and (b) DSPC/Chol bilayers with different amounts of chlf and ctcl molecules.
The profiles are plotted in the scaled distance to the bilayer center. The color code is the same used in Figure 3.
Figure 5.
Simulation of the lo patch membrane.
(a) Voronoi tessellation of the lo patch membrane at the end of the simulation. Polygons are filled with a red color scale proportional to the local membrane thickness. (b) Molar fraction of DSPC (solid) and DOPC (dashed) respect the distance to the center of mass of the nanodomain. (c) Profiles for the area per PC (solid) and thickness (dotted). An average over the last 48 ns of simulation of the chlf-free (black) and chlf-containing (red) lo patch bilayers are plotted in panels (b,c).
Figure 6.
Simulation of the lo patch membrane with chlf.
(a) Voronoi tessellation of the lo domain chlf-containing membrane at the end of the simulation. Polygons are filled with a red color scale proportional to number of contained chlf molecules. (b) Probability distribution of finding a number of chlf molecules close to a molecule in the lo domain (DSPC, Chol) or in the ld phase (DOPC). The random distribution is provided.
Figure 7.
Simulation of the ld patch membrane with chlf.
(a) Voronoi tessellation of the ld domain chlf-containing membrane at the end of the simulation. Polygons are filled with a red color scale proportional to number of contained chlf molecules. (b) Probability distribution of finding a number of chlf molecules close to a molecule in the ld domain (DOPC) or in the lo phase (DSPC, Chol). The random distribution is provided.