. 2017 May 23;12(5):e0177139. doi: 10.1371/journal.pone.0177139

Table 1. Relaxation time scales (τ_r) and amplitudes (a_r) of the fluorescence autocorrelation fitted with a single exponential two-state model for the experimental PET-FCS measurement and MD simulations over the total simulation (MD all) and discounting the initital 12 μs.

For the PET-FCS result, the sum of kinetic amplitudes and the average relaxation time of the two dynamic components are shown. Additionally, relaxation times and amplitudes have been converted to microscopic on- and off-rates of the related quenching process using the Formulas (4) and (5). The rates correspond well with the average opening and closing frequency of quenching contact formation between dye and quencher in labeled S-peptide observed in the MD simulation.

	a_r	τ_r [ns]	k_on [μs⁻¹]	k_off [μs⁻¹]
PET-FCS	0.67	80.4	7.4	5.0
MD >12 μs	0.65	72.1	8.4	5.5
MD all	0.71	391.3	1.5	1.1

Table 1. Relaxation time scales (τr) and amplitudes (ar) of the fluorescence autocorrelation fitted with a single exponential two-state model for the experimental PET-FCS measurement and MD simulations over the total simulation (MD all) and discounting the initital 12 μs.

Table 1. Relaxation time scales (τ_r) and amplitudes (a_r) of the fluorescence autocorrelation fitted with a single exponential two-state model for the experimental PET-FCS measurement and MD simulations over the total simulation (MD all) and discounting the initital 12 μs.