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. 2016 Feb 2;110(3):584–599. doi: 10.1016/j.bpj.2015.11.3528

Figure 1.

Figure 1

Simulation system and tested molecules. (A) (Left) Side view of the simulation cell showing the Cx26 transmembrane channel and lipid bilayer. The K+, Cl−, and the water layers above and below the membrane are not shown. (Right) Cut-away view of vdW surface of the channel showing z coordinate values used in the simulations. The side chains of ASP2, GLU42, ASP46, LYS61, and LEU56 are shown. One of the test molecules (disaccharide) is shown with its center-of-mass at z = 0. The channel is oriented with the cytoplasmic end at the top. (B) Molecules used in the permeability simulations. (Upper) PA-disaccharide (permeable). (Lower) PA-trisaccharide (impermeable). Solution-equilibrated structures are to the right.