. Author manuscript; available in PMC: 2022 Sep 17.

Published in final edited form as: Biochemistry. 2022 Jul 27;61(16):1669–1682. doi: 10.1021/acs.biochem.2c00224

Table 3.

Estimated ΔΔG_fold values for FOXO1 from DSC melting temperatures, and predicted ΔΔG_fold values from three different computational methods: a hydrophobic transfer model (ΔΔG_HT), the FoldX algorithm (ΔΔG_FoldX), and free energy perturbation (FEP, ΔΔG_FEP). All values are reported in kcal/mol.

Mutation	ΔΔG_fold (DSC)^a	ΔΔG_HT	ΔΔG_FoldX	ΔΔG_FEP
S152R	0.04 ± 0.06	0.185 ± 0.01	−0.110	0.19 ± 0.15
S153R	−0.04 ± 0.05	−0.004 ± 0.06	0.085	−1.27 ± 0.18
A166G	0.16 ± 0.07	0.044 ± 0.01	1.137	0.79 ± 0.02
A166V	−0.17 ± 0.04	−0.143 ± 0.04	1.231	−0.67 ± 0.03
T182M	0.43 ± 0.09	−0.161 ± 0.03	−0.911	−0.33 ± 0.06
L183R	1.51 ± 0.14	1.679 ± 0.18	2.621	7.04 ± 0.13
L183P	0.73 ± 0.10	0.44 ± 0.05	0.597	7.07 ± 0.11
S205T	−0.03 ± 0.05	0.009 ± 0.002	−0.231	1.79 ± 0.03

calculated from the theory of Robertson and Murphy, using N_res =100 (see Materials and Methods).