Fig. 3

Molecular dynamics simulation revealing the robust disruption of cell membranes triggered by dephosphorylated lipids. a Structural information of the processed membrane with 9.0% de-POPE. Blue dots represent heads of normal POPE and POPG while other dots indicate de-POPEs. The upper and lower pictures are the initial and final configurations of membrane for 1000 ns simulation. b Densities of NH3 beads of POPE/POPG (black) and GL1 beads of de-POPE (red) along z axis. The inserted pictures are the representations of NH3 bead of POPE/POPG and GL1 bead of de-POPE. c Lipid numbers of two membrane leaflets in control and processed systems. The dashed lines indicate the lipid numbers of the normal membrane, whereas the solid lines indicate the lipid numbers of the processed membrane (dephosphorylated membrane). d Lateral diffusion constants of different lipids. The left two histograms exhibit the lateral diffusion constants of the entire membrane in control (blue) and processed (red) systems. The right two histograms decompose the diffusion constant of the processed membrane into the diffusion constants of normal POPE/POPG and de-POPE. e Order parameters of POPE in control system and POPE/de-POPE in processed system. sn-1 and sn-2 indicate two tails of each lipid. f Order parameters of POPG in control and processed systems