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. 2019 Dec 17;10:5762. doi: 10.1038/s41467-019-13775-1

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© The Author(s) 2019

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. 2 — a The optimized binding geometry of the GC5A-6C•PFOS complex (right) at the B3LYP-D3/6–31G(d)/SMD(water) level of theory and the MEP-mapped molecular van der Waals surfaces of GC5A-6C (left) and PFOS (middle). b δg^inter = 0.01 a.u. isosurfaces colored by the sign of (λ₂)ρ for the GC5A-6C•PFOS complex (the meaning of δg^inter and sign(λ₂)ρ were in ref. ⁵⁸). Blue indicates strong attraction, while red indicates strong repulsion. c The atoms of GC5A-6C colored according to their contributions to the binding with PFOS. White indicates no contribution to the complexation, and blue indicates the largest relative contribution.