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. 2025 Jun 3;129(23):5664–5673. doi: 10.1021/acs.jpcb.5c00829

2. Activation Energies (E a) and Binding Energies (BE) Calculated for the Enzyme Complexed with Substrates Containing Different R Groups .

3.4.

Substrate R2 R3 Ea(expt.) Ea(Calc.)
1 H H 15.80 16.5
2 CH3 H 15.83 15.6
3 NH2 H 18.90 19.6
4 Phenyl H 18.99 28.9
5 H CH3 18.73 22.9
a

Values are in kcal/mol.