Finding Semirigid Domains in Biomolecules by Clustering Pair-Distance Variations
Figure 12
Kullback-Leibler distance as a measure for stability of cluster assignments among 50 subtrajectories. For each of the 50 subtrajectories, a separate clustering was performed. Comparing these clusterings, atoms are seen to move between the clusters several times. We consider the Kullback-Leibler distance (KLD) to estimate how far the distribution of the individual atoms among clusters deviates from a uniform distribution. Maximum possible values KLD = log10(50), shown as red dashed line, correspond to atoms which never changed clusters. This can be observed, for example, for atoms with indices between 200 and 300. The lower the KLD, the more often the atoms move from one cluster to another. Data are shown for B4402, .
