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. Author manuscript; available in PMC: 2019 Oct 9.
Published in final edited form as: J Chem Theory Comput. 2018 Sep 19;14(10):5273–5289. doi: 10.1021/acs.jctc.8b00529

Figure 3.

Figure 3.

Binding free energy calculation for the model system cucurbit[7]uril and 3-amino-1-adamantanol. (A) Structures of host and guest, (B) Predicted binding pose from dynamic, (C) Experimental and predicted binding free energy.