Table 1.

Kinetic characteristics of the conformational transformations in the AMA-W system during 1200 ns of NPT MD.

	Most Abundant Conformations *
	W	sZ	eU	sU	aU
Final number of molecules $N_{1200}$	33	36	38	87	3
Equilibrium number of molecules $N_{\infty }$	35.3 ± 0.1	34.2 ± 0.1	35.6 ± 0.1	85.6 ± 0.1	5.25 ± 0.04
Equilibrium fraction of molecules $x=N_{\infty }/N_{total}$	0.177	0.171	0.178	0.428	0.027
Characteristic time of accumulation/decay $\tau$, ns	192 ± 0.1	198.5 ± 3.6	222.6 ± 5.8	220.1 ± 2.1	160.7 ± 6.6
Pre-exponential coefficient $A$	135.0 ± 0.4	−20.2 ± 0.2	−26.8 ± 0.3	−83.6 ± 0.4	−6.6 ± 0.2
Rate constant of accumulation/decay $\left(1/\tau \right)\cdot {10}^{–6}$, s–1	5.20	5.04	4.49	4.54	6.22
Coefficient of determination $R^2$	0.991	0.924	0.863	0.979	0.684

* Exponential model failed to describe the evolution of the eZ and aZ conformations due to the small number of molecules in a sample (2 and 1 molecule, respectively).