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. Author manuscript; available in PMC: 2023 Jul 12.
Published in final edited form as: J Chem Theory Comput. 2022 Jun 16;18(7):4304–4317. doi: 10.1021/acs.jctc.2c00151

Figure 4:

Figure 4:

The O5′ and O2′ TD-FEP KIE values of the native reaction as a function of collective variable defining the position of the effective transition state. The solid black line is a fit through the KIE values. The red line is the average value of covalent bond length. The green line is an overlay of the FES.