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. 2016 Sep 20;111(6):1223–1234. doi: 10.1016/j.bpj.2016.08.007

Figure 1.

Figure 1

Structure and computational setup of mVDAC-1. The mVDAC-1 structure was taken from PDB: 3EMN (25). The cartoon representations show mVDAC-1 β-strands colored from the N- to the C-terminus in a blue-green-red scale. (A) Side and top perspectives of the mVDAC-1 structure, where glutamate 73 (E73) and the N-terminal α-helix (N-α) are highlighted, with E73 pointing toward the membrane, opposite to the N-α. (B) Computational electrophysiology setup (53) for simulating mVDAC-1 SC currents. One mVDAC-1 channel is inserted in each membrane bilayer (labeled Ch0 and Ch1). The bilayers separate solution compartments A and B due to periodic boundary conditions. The phosphorus atoms from phospholipids and chloride and sodium ions are shown as orange, green, and blue spheres, respectively. Water molecules and lipid acyl chains are not shown. The currents are triggered by setting up a constant ion difference between the compartments. To see this figure in color, go online.