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. Author manuscript; available in PMC: 2017 Apr 15.
Published in final edited form as: J Comput Chem. 2016 Jan 20;37(10):927–939. doi: 10.1002/jcc.24280

Figure 7.

Figure 7

Chignolin was simulated in 8 replicas for 1 microsecond, and each trajectory was analyzed by RMSD to the PDB crystal structure 1UAO by backbone carbon atoms, and through an unbiased k-means clustering algorithm. A) shows a typical RMDS trajectory of comparing chignolin to the crystal structure, and B) overlays the dominant configurations from the k-means clustering (red) with the structure from 1UAO (white and transparent).