Fig. 4: Examples of auto- and cross-correlation functions down-sampling and approximation. | Communications Biology

Fig. 4: Examples of auto- and cross-correlation functions down-sampling and approximation.

From: Combined NMR and molecular dynamics conformational filter identifies unambiguously dynamic ensembles of Dengue protease NS2B/NS3pro

Fig. 4

Panel (a) displays the auto-correlation function, acf(tk), of 75 S NS2B NH vectors for trajectory I. Panel (b) presents the cross-correlation CHCH’ function, ccf(tk), for 73ICD1 methyl group vectors for NS2B trajectory I. The abscissa axes represent the correlation function values, whereas the two ordinates axes represent the point number k after down-sampling and the time t as a function of k. The blue curves present data obtained from the calculated MD trajectories. The average of the results of four exponential approximations are represented by the yellow curves. The bootstrapping statistical analysis (subset of 32 curves, each using one-half fraction of MD trajectory) are shown in grey.

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