Table 1:

List the parameters for five MD system groups. The rmin and rcen are respectively the minimum and center of mass distances between two monomers (Fig. 1). Other parameters including number of water molecule (waters), volume (V), peptide concentration (C). Each system group has nine MD systems and a 500-ns MD simulation was performed for each MD system.

System Group	rcen (Å)	rmin (Å)	water molecules (#)	Box size (nm)	V (nm3)	C (mM)
1	35	≥ 6	9998	7.8	330	20.13
2	40	≥ 11	15385	8.8	495	13.42
3	45	≥ 16	22219	9.9	705	9.44
4	50	≥ 21	30794	11.0	969	6.85
5	60	≥ 31	53794	13.1	1701	3.91