TABLE 1.

MD ensembles aggregate simulation time and lengths

L9–39 K12M Ensemble	Aggregate [μs]	No. to 10 ns	No. to 20 ns	…	No. to 100 ns
Unfolding at 200°C	203	4706	3636		491
F to I13 at 25°C	1694	75,000	74,999
F to I12 at 25°C	1365	69,928	47,438
I13 to U at 25°C	1359	69,993	47,286
I12 to U at 25°C	1359	69,911	47,360
F to I13 at 82°C	977	49,255	48,477
F to I12 at 82°C	976	49,188	48,430
I13 to U at 82°C	1438	72,928	70,906
I12 to U at 82°C	1435	72,829	70,678
Ptrans-diffusion at 25°C	1146	57,510	57,046