Residue-Specialized Membrane Poration Kinetics of Melittin and Its Variants: Insight from Mechanistic Landscapes *

Zhi-Xiong Deng,Jing-Liang Li,Bing Yuan,Kai Yang

Fig. S3 (Color online) Contact situations of the $N$ terminus of a MelP5 with the transmembrane conformation (denoted as T-shaped) or a MelP5 with U-shaped conformation with the lipid heads in the outer leaflet of the bilayer. After the formation of U-shaped conformation ($\geq$4000 ns), the contact number between the $N$ terminus of the T-shaped MelP5 and lipid heads in the outer leaflet becomes obviously smaller than that of the U-shaped MelP5, and decrease to zero finally. This difference possibly caused by the peptide aggregation, along with flip of side chain of K7 of the peptide (as shown in Figs. 3 and S2), weakens the interaction between the $N$ terminus of the peptide and lipid heads, and facilitates the membrane translocation of the $N$ terminus of the peptide. $P/L$=1/43.