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. Author manuscript; available in PMC: 2014 Aug 19.
Published in final edited form as: J Chem Theory Comput. 2013 Jul 9;9(7):3136–3150. doi: 10.1021/ct400003r

Figure 8.

Figure 8

Comparison of the experimental and calculated binding free energies and experimental binding free energies and average binding energies for β-CD host-systems with guests with different numbers of rotatable bonds. The black line is the least squared fit line between the calculated and the experimental binding affinities.