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. 2017 Aug 10;7:7747. doi: 10.1038/s41598-017-07930-1

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© The Author(s) 2017

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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Flipping of amino acid side chains as observed in MD simulations. (A) A simulation snapshot (setup III in Table 1) shows QH₂ (hydrogens not shown) close to the deprotonated acidic residues Glu248 and Glu223. Protonation of acidic residues (upon QH₂ oxidation) results in flipping of the side chains of protonated Glu223 (B), protonated Glu248 (C), and protonated Glu213 (D) in simulations setups VI, VII and IV, respectively (see also Table 1). The QH₂ molecule position is same in all panels, and is based on setup III simulation.