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. Author manuscript; available in PMC: 2017 Dec 13.
Published in final edited form as: J Chem Theory Comput. 2016 Nov 10;12(12):6130–6146. doi: 10.1021/acs.jctc.6b00757

Figure 4.

Figure 4

(a) Amorim–Hennig divided this folding simulation of villin headpiece into nine clusters (b) representing various states of foldedness (c–f). All visualized clusters are from Amorim–Hennig clustering. Cluster 7 (e) is the most compact, while cluster 5 is the least (d). Comparing clusters 5 (d), 7 (e), and 8 (f), we see additional searching for a final, folded conformation. HDBSCAN (b) also detected multiple stable structures, which upon visualization turned out to be stable folding intermediates (Supporting Information, Figure S3).