Fig. 2: Equilibrium MD simulations of transmembrane inserted alamethicin (left) and melittin (right) in PC bilayers.
From: Melittin can permeabilize membranes via large transient pores
a, g Topview snapshots of the simulation box. b, h Population of oligomers formed throughout the trajectories. e, k Overall oligomer distribution (S = surface, yellow-black: increasing transmembrane oligomer size). c, i Transmembrane flux of water (top) and ions (bottom). d, j Representative structures of the largest pore encountered for alamethicin (water-filled octamer) and the most dominant oligomer populated for melittin (dimer, no pores). f, l Dimerization free energy profile obtained from the peptide-peptide, 2D (in membrane plane) radial distribution function. (Colors indicate different temperatures, P = parallel, AP = anti-parallel).
