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. 2018 Feb 14;8:3042. doi: 10.1038/s41598-018-19991-x

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© The Author(s) 2018

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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Superposition of the RMSF of WT-Amadoriase I and experimental β-factor, showing how the RMSF from MD simulations reproduces the same trend of the experimental β-factors and it allows to pinpoint the same peaks, which represent highly flexible protein regions.