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. Author manuscript; available in PMC: 2018 Mar 14.
Published in final edited form as: J Chem Theory Comput. 2017 Feb 22;13(3):1375–1388. doi: 10.1021/acs.jctc.6b01032

Figure 2.

Figure 2

2D-PMF computed at (A) AM1/MM; (B) RM1/MM; (C) AM1:M06-2X/MM; and (D) RM1:M06-2X/MM levels. Averaged values of the structures obtained along the corresponding 1D PMFs displayed in Fig. 1 are shown as circles in panels A and B. Distances of axes are in Å while values on isoenergetic lines are in kcal·mol−1. Surfaces computed at 293 K.