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. Author manuscript; available in PMC: 2013 Jun 12.
Published in final edited form as: J Chem Theory Comput. 2012 May 11;8(6):2023–2033. doi: 10.1021/ct3002738

Figure 1.

Figure 1

(A & B) Side and top views of cucurbit[7]uril (CB7). (C) Chemical structures of CB7 guests, shown in their expected protonation states at experimental pH. CB7-guest binding free energies (in kcal/mol) are given in parentheses next to the ligand numbers.