Figure 1 | Scientific Reports

Figure 1

From: Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments

Figure 1

Schematic picture of the POPC and DOPC molecules (a) and the PLB to be treated with reactive (DFTB) MD (b) and non-reactive MD (c). The PLB in (b) consists of 8 DOPC molecules, i.e., 4 DOPCs (with water layer) at the top and 4 at the bottom, while the PLB in (c) consists of 128 DOPC molecules, i.e., 64 DOPCs (with water layer) at the top and 64 at the bottom. The structure above the red dashed lines in (a) is used for studying the reaction mechanisms. The water layers and lipid tails in (c) are shown in cyan and gray colors, respectively, and the P and N atoms are depicted with bigger beads, for the sake of clarity.

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