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. 2022 Mar 18;13:1449. doi: 10.1038/s41467-022-28938-w

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© The Author(s) 2022

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. 4 — a, c Initial structure of CI with (a) the HW and (c) the relevant TI2 state to describe the deacylation reaction; b, d Relevant free-energy profiles generated from QM/MM simulations. There are 45 atoms in the QM area, and the total charge is −1. d₅ denotes the distance between the proton of HW molecule and Nε in His408. d₆ denotes the distance between the proton of Nε His408 and O in CI. Data are presented as mean values ± the standard error inferred from three independent runs. Source data for b, d are provided as a Source Data file.