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. 2020 May 26;11:2644. doi: 10.1038/s41467-020-16341-2

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© The Author(s) 2020

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 Calculated free energy profiles from reactants to the covalent intermediate for the reference reaction in solution (green) and two α-amylases: psychrophilic AHA (blue) and mesophilic PPA (green). Δε is the generalized reaction coordinate^33,34, and the s.e.m. for the free energy barriers is 0.08–0.14 kcal mol⁻¹ (from ~300 replicate simulations). b Illustration of the reorganization energy effect in AHA. The reaction free energy profiles for the reference reaction (green) and AHA (blue) are shown (left-hand y axis) together with the diabatic free energy functions corresponding to the pure reactant (ΔG_R— orange and light blue for water and enzyme, respectively) and intermediate (ΔG_I— red and purple for water and enzyme, respectively) states in the two cases (right-hand y axis). The reorganization energies are indicated with vertical arrows.