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. 2019 May 20;10:2222. doi: 10.1038/s41467-019-09691-z

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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. 5 — Conformational FEL maps of β-d-Glc bound in the active site of HvExoI. Conformational FEL of β-d-Glc in the −1 (a) and +1 (b) subsites are based on ab initio QM/MM metadynamics. c Conformational FEL map of isolated Glc³⁴ (reproduced with permissions of the Journal of American Chemical Society; all rights reserved; https://pubs.acs.org/doi/10.1021/jacs.5b01156). Energy level lines are separated by 1 kcal/mol