Fig. 8.

Pore formation during MD simulations over membranes of (a–c) pure POPG and (d–f) of POPG plus eight R${}_8$. The columns in shaded colors show the mass density of (from left to right) headgroups, water, tails, and R${}_8$, as averaged over umbrella sampling windows restrained at (A/D) ${\xi }_{\mathrm{ch}}=0.225$, (B/E) ${\xi }_{\mathrm{ch}}=0.625$, and ${\xi }_{\mathrm{ch}}=1$, corresponding states with a flat membrane, a partial defect, and a fully formed pore, respectively. Densities are plotted as function of lateral distance r and vertical distance z from the center of the defect. Evidently, R${}_8$ accumulates at the partial and fully formed defect (white arrows), where R${}_8$ replaces water and stabilizes lipid headgroups (cyan arrows)