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. Author manuscript; available in PMC: 2018 Oct 25.
Published in final edited form as: J Am Chem Soc. 2017 Sep 8;139(42):14954–14960. doi: 10.1021/jacs.7b06371

Figure 4.

Figure 4

Minimum energy structures found along 200ns MD simulation. Left column: Sensors S1–S3 in the unbound state feature a weak displaced π-π interactions with centroid-centroid distances between 3.5 and 4.5 Å), Right column: Host-Guest complexes with encapsulated heroin molecules.