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. 2022 Apr 7;13:1906. doi: 10.1038/s41467-022-29549-1

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 3 — a Selectivity of the HG-LGS with various molecules: (1) Phe-Gly-Gly; (2) Trp-Gly-Gly; (3) His-Gly-Gly; (4) Phe; (5) Trp; and (6) His. b Plots of the binding energy between CB8 and various guest molecules. c ITC data for CB8•CTAB complexation with Phe-Gly-Gly at 25 °C in 10 mM phosphate buffer, pH = 7.0. d δg^inter = 0.01 a.u. isosurfaces colored by the sign of (λ₂)ρ for the CB8•CTAB and CB8•Phe-Gly-Gly complexes. Blue represents strong attraction, green represents van der Waals forces, and red represents strong repulsion. e Atoms of CB8 colored based on their contribution to binding with CTAB and Phe-Gly-Gly. Gray represents no contribution to the complexation, while blue represents the largest relative contribution. Error bars represent standard deviations (n = 3).