The Uptake Mechanism of the Cell-Penetrating pVEC Peptide

Figure 2

Interaction energy between the lipid and peptide atoms (left panel), force applied to the SMD atom (middle panel), and the number of water molecules in the membrane boundary (right panel) is shown as a function of the SMD atom z-coordinate for SMD simulations on the pVEC (top), retro-pVEC (middle), and scramble-pVEC (bottom) transport across the lipid bilayer. The membrane boundaries are indicated by the dashed lines at 𝑧=20 Å and −20 Å. The regions in which the interaction energy between wild type pVEC and the membrane stays constant for more than 5 ns are indicated in panel (a).

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