Table 1.

MD simulations carried out in the current study. The aggregated simulation time is 280 ns.

Simulated system	Type	Counter ions	Temperature	pH	MD run
1	2N0A, WT	9 Na+	300 K	Neutral	20 ns
2	2N0A, WT	9 Na+	498 K	Neutral	20 ns
3	2N0A, WT	16 Cl−	300 K	Low	20 ns
4	2N0A, WT	16 Cl−	498 K	Low	20 ns
5	2N0A, Mutant (A30P)	9 Na+	300 K	Neutral	20 ns
6	2N0A, Mutant (A53T)	9 Na+	300 K	Neutral	20 ns
7	2N0A, Mutant (E46K)	7 Na+	300 K	Neutral	20 ns
8	2N0A, Mutant (A30P/A56P/A76P)	9 Na+	300 K	Neutral	20 ns
9	2N0A, Mutant (G73P)	9 Na+	300 K	Neutral	20 ns
10	2N0A, Mutant S129E	10 Na+	300 K	Neutral	20 ns
11	2N0A, Ser(P)-129	10 Na+	300 K	Neutral	20 ns
12	2N0A, ACE-N-terminal	10 Na+	498 K	Neutral	20 ns
13	2KKW, WT	9 Na+	498 K	Neutral	20 ns
14	2KKW, WT	16 Cl−	498 K	Low	20 ns