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. Author manuscript; available in PMC: 2008 Sep 11.
Published in final edited form as: J Chem Theory Comput. 2008;4(5):855–868. doi: 10.1021/ct800051k

Figure 4.

Figure 4

Energy gaps relative to the optimized native conformation (in kcal/mol) versus the RMSD (in Å) relative to the X-ray crystal conformation for the T-REMD prediction calculation of the Ifus (31–39) loop. The conformationas from the ensembles at 270 K, 400 K, 595 K, and 800 K are shown in blue, green, red, and magenta, respectively. Energies are in kcal/mol and RMSD is in Å.