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. Author manuscript; available in PMC: 2016 Feb 10.

Published in final edited form as: J Chem Theory Comput. 2015 Feb 10;11(2):817–831. doi: 10.1021/ct500736a

Fig. 12 — A: Superposition of the C^α-trace of the average structure of the most probable cluster of conformations of 1KOY obtained in MREMD simulations with inclusion of the $U_{S C - corr}^{X Y} (τ^{(m)})$ potentials derived in this work (green lines) on that of the experimental structure of 1KOY (red lines). B: the average structure of the most probable cluster of conformations of 1KOY obtained in MREMD simulations with w_SC−corr = 0.0, w_tor = 1.84316, w_tord = 1.26571 (without new potentials). The RMSDs from the experimental structure are 5.25 Å for panel A, and 9.23 Å for panel B, respectively.