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. 2018 Mar 27;114(6):1267–1273. doi: 10.1016/j.bpj.2018.01.033

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© 2018 Biophysical Society.

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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Contact-based cluster analysis of the wild-type and mutated (E46K) form of α-synuclein investigated using CONAN. (A) and (C) show the inter-frame RMSD of the trajectories (see Methods for details) describing the conformational dynamics of the simulated peptides. (B) and (D) show the clustering obtained for the simulated ensemble. The graphs describe the time evolution of clusters with points colored according to the distance of each conformation from the cluster medoid (circled). The 3D structures for each medoid color-coded by secondary structure are shown on the right-hand side of the figure. To see this figure in color, go online.