Figure 4. MD simulations of small GSDMDNT oligomers.
GSDMDNT monomer (A), dimer (B), trimer (C), pentamer (D), octamer (E) and decamer (F) remain membrane inserted for the full duration of the respective MD simulations. The β-sheets of 2, 3, 5, 8, and 10-mers coil up into small membrane pores filled with water (water inside the pore shown as red volume in the right panels of A,C,E). The GSDMDNT backbones are shown in blue cartoon representation. Lipid headgroup phosphates and glycerol oxygens are shown as orange and green spheres, respectively. Water, ions, and lipid tails are not shown for clarity except in the right panels of A,C,E. Black triangles indicate sites where the arc had cracked. (G) Cumulative sodium and chloride ion permeation events during the simulations. No ions permeated the membrane in the monomer simulation.