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. Author manuscript; available in PMC: 2014 Feb 12.
Published in final edited form as: J Chem Theory Comput. 2012 Dec 22;9(2):1294–1303. doi: 10.1021/ct300962x

Figure 1.

Figure 1

Change in RMSD with respect to native structure (A) and in GDT-HA (B) upon averaging different subsets of structures sorted by either DFIRE scores or iRMSD. Results from the 200 ns MD runs are shown in blue (circles) and from 8×3 ns sampling in green (triangles). Open symbols denote iRMSD-based selection; closed symbols refer to DFIRE-based selection.