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. Author manuscript; available in PMC: 2019 Oct 15.
Published in final edited form as: J Comput Aided Mol Des. 2018 Oct 15;32(10):1087–1095. doi: 10.1007/s10822-018-0147-5

Figure 3.

Figure 3.

(a) A plot of the initial AMOEBA predictions for the host-guest binding free energies. (b) A plot of the revised AMOEBA results for the CB[8] host and guests. The shaded green regions represent deviations within 2 kcal/mol from experiment. In both plots, the 12b point is the binding of a second guest 12 molecule to an existing 1:1 CB[8]/guest 12 complex.