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. 2024 Jan 6;15:341. doi: 10.1038/s41467-023-44629-6

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© The Author(s) 2024

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. 6 — The transition state (TS) conformations were obtained by saddle point optimization using the initial geometries generated by TSDiff, and their energy levels are shown as red lines. The geometries of the reference database are visualized in the black boxes, and the newly discovered TS conformation with the lowest energy is visualized in the red box. The barrier heights (ΔE) are compared for the reference TS and the new lowest energy TS. All molecular geometries were plotted using PyMOL⁷¹.