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. 2012 Aug 29;134(38):15858–15868. doi: 10.1021/ja3056485

Figure 1.

Figure 1

(A) Ball-and-stick representation of the Monoolein (9.9 MAG) lipid. Oxygen atoms are shown in red, carbon atoms are in cyan. Double bonded carbon atoms (C9 and C10) in the hydrocarbon chain of 9.9 MAG are highlighted. Hydrogens are omitted. The grouping of atoms in Martini coarse-grained beads (ETH, GL1, C1A, C2A, D3A, C4A, and C5A) is highlighted by ellipsoids. (B, C) Comparison of the triply periodic minimal surface (TPMS) of Pn3m symmetry calculated from the improved nodal approximation given in eqs 1–3 (B), to a snapshot after 6 μs-long coarse-grained MD simulations of spontaneous self-assembly of 9.9 MAG/water complex at 40% (w/w) water concentration and at 20 °C temperature (C). The figure in C (see also Figures 2 and 3) shows the location of the C5A coarse-grained beads from the 9.9 MAG lipid (see A); note the cubic phase structure. The similarity evident in B and C underscores the close relation between the organization of the C5A beads (representing the density of terminal methylene and methyl groups in 9.9 MAG lipids) and the TPMS of the Pn3m cubic phase.