. 2025 Sep 8;129(37):9322–9332. doi: 10.1021/acs.jpcb.5c04023

1. Relative Binding Free Energies (ΔΔG _RBFE) Calculated for the Forward (CHT → CBA) and Backward (CBA → CHT) Transformations in Both Radical and Non-Radical Systems .

Cys489	transformation	ΔΔG _RBFE (kcal mol^–1)
radical	CHT → CBA	–1.4 ± 0.4
	CBA → CHT	1.9 ± 0.4
nonradical	CHT → CBA	0.3 ± 0.6
	CBA → CHT	1.1 ± 0.4

Results reflect the differences in binding affinities between the two states. Refer to Figures S11–S18 for the overlap matrices and time convergence analysis.

1. Relative Binding Free Energies (ΔΔG RBFE) Calculated for the Forward (CHT → CBA) and Backward (CBA → CHT) Transformations in Both Radical and Non-Radical Systems .

1. Relative Binding Free Energies (ΔΔG _RBFE) Calculated for the Forward (CHT → CBA) and Backward (CBA → CHT) Transformations in Both Radical and Non-Radical Systems .