Figure 2.

(A, B) Views of the unit simulation cell containing 9.9 MAG/water complex at 40% (w/w) water concentration and at 20 °C temperature, after 6 μs of self-assembly simulation. (A) Entire system where different components are colored as following: 9.9 MAG lipid headgroup beads, blue; 9.9 MAG lipid hydrocarbon tail beads, red; and water beads, cyan. (B) Separately 9.9 MAG hydrocarbon chain beads from the same perspective as in A. (C) View of the tetrahedral arrangement of the water channel from A. The four arms of the tetrahedral geometry are visible. (D) Snapshot of two nonintersecting continuous intertwined water channels (in gold and cyan, respectively). The representations are for the “expanded” system obtained by replicating the simulated system 9 times (in positive x, y, and z directions). Note the tetrahedral geometry formed by each of the aqueous networks.