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. Author manuscript; available in PMC: 2012 Jul 14.
Published in final edited form as: J Phys Chem B. 2011 Jun 22;115(27):8732–8738. doi: 10.1021/jp2001964

Figure 7.

Figure 7

Formation of water wires in DOTAP bilayers containing S4mut (2-up-2-down). (A) A snapshot from the DOTAP simulation showing the formation of a water wire that extends from one side of the bilayer to the other. Connecting water molecules were defined by cut-of-values; 3.5 Å for the distance and 40 degrees for the angle. (B) The number densities of water in the 1st and 2nd solvation shells around the Arg residues in POPC (black line) and DOTAP (red line). Notice the absence waters in the center of the POPC bilayer due to the so-called hydrophobic gap (see text).