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. Author manuscript; available in PMC: 2018 Apr 27.
Published in final edited form as: J Chem Theory Comput. 2017 Dec 14;14(1):303–318. doi: 10.1021/acs.jctc.7b00899

Figure 1.

Figure 1

Structure of β-cyclodextrin (β-CD) and the 7 guest molecules. In the structure of β-CD, hydrogen atoms are not shown. For the β-CD internal (vibrational/conformational) entropy calculation, the 14 dihedral angles used to define the conformations of β-CD are in blue.