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. 2022 Mar 15;33(4):608–624. doi: 10.1021/acs.bioconjchem.2c00042

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© 2022 The Authors. Published by American Chemical Society

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(A) Correlation between the gas-phase calculated ΔG^‡ values and the natural logarithm of the experimental rate constant. (B) Correlation between SMD (water) calculated ΔG^‡ values and the natural logarithm of the experimental rate constant.