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. S7 (Color online) Convergence of the free energy of the transmembrane penetration of a melittin and MelP5.The lines refer to the free energy difference between the two saddle-points of two pathways (path U or T) in each free energy surface. The ranges of two saddle-points of two pathways are: for melittin, ($Z_{\rm kink}=(1.21\sim1.27$) nm, $Z_N=(0\sim0.15)$ nm) and ($Z_{\rm kink}=(-0.92\sim-0.87$) nm, $Z_N=(-0.4\sim-0.2$) nm); for MelP5, ($Z_{\rm kink}=(1.17\sim1.21$) nm, $Z_N=(-0.1\sim0.03$) nm) and ($Z_{\rm kink}=(-0.8\sim-0.75$) nm, $Z_N=(0.15\sim0.25)$ nm). The fluctuation range of $\Delta F$ is less than 10 KJ/mol.