Table 1.

Summary of molecular dynamics simulations.

Simulation Systems	Sampling Method	The Initial Conformation	Two Collective Variables (CVs)	Acronym	Simulation Length (ns)
Tetramer AapA1-28/POPE/POPG (3:1)	CMD simulation	Figure 1A		CMD_T1	5000 ns
		Figure 1B		CMD_T2	5000 ns
AapA1-28/POPE/POPG (3:1)	2D-MetaD simulation	Figure 3C	CV1: Contact number between K-23 and the top phosphate group. CV2: Contact number between K-23 and the bottom phosphate group.	WT1	2 replica× 1000 ns
AapA1-28/POPE/POPG (3:1)	2D-MetaD simulation	Figure 3D	The same CVs	WT2	2 replica ×1000 ns
AapA1-28/POPE/POPG (3:1)	CMD simulation	Figure 5A (representative conformation of region A in Figure 4)		CMD_M1	1000 ns
		Figure 5B (representative conformation of region B in Figure 4)		CMD_M2	1000 ns
		Figure 5C (representative conformation of region A’ in Figure 4)		CMD_M3	1000 ns
		Figure 5D (representative conformation of region B’ in Figure 4)		CMD_M4	1000 ns
		Figure 5E (representative conformation of region C’ in Figure 4)		CMD_M5	1000 ns