Table 1. Summary of computed residence times and experimental kinetic/thermodynamic data for HSP90, Grp78, and A2A.

HSP90	BS2	BSM	BS1	BS3
Exp. tr [s]	163.9	144.9	90.9	45.5
ΔH [kcal mol−1]13	−2.7	−3.7	−3.8	−1.5
TΔS [kcal mol−1]13	−7.6	−6.7	−6.4	−7.5
Comp. Avg. tr ± σ [ns]	32.8 ± 17.5	30.7 ± 24.7	21.5 ± 13.8	19.1 ± 11.4
Comp. Avg. tr ± σe [ns]	32.8 ± 1.8	30.7 ± 2.5	21.5 ± 1.4	19.1 ± 1.1
Comp. Avg. tr ± σBS [ns]	32.3 ± 3.5	30.7 ± 4.5	21.5 ± 2.6	18.9 ± 2.2
Estimated koff [s−1]	6.6 × 10−3	reference	9.9 × 10−3	1.1 × 10−2
Grp78	L01	L14	L10	L02
Exp. tr [s]	200.0	25.0	2.5	1.0
ΔH [kcal mol−1]14	−1.3	−17.5	n.a.	−13.2
TΔS [kcal mol-1]14	0.5	−0.6	n.a.	−0.7
Comp. Avg. tr ± σ [ns]	11.3 ± 9.0	8.4 ± 6.7	5.9 ± 3.8	2.8 ± 1.6
Comp. Avg. tr ± σe [ns]	11.3 ± 1.0	8.4 ± 0.8	5.9 ± 0.4	2.8 ± 0.2
Comp. Avg. tr ± σBS [ns]	12.0 ± 2.2	8.4 ± 1.4	5.8 ± 0.8	2.8 ± 0.4
Estimated koff [s−1]	reference	7.1 × 10−3	1.0 × 10−2	2.1 × 10−2
A2A	4e	4g	4h	4a
Exp. tr [s]	990.1	90.0	8.7	~ 1
Comp. Avg. tr ± σ [ns]	37.8 ± 25.5	31.8 ± 20.2	26.5 ± 22.6	25.3 ± 18.9
Comp. Avg. tr ± σe [ns]	37.8 ± 5.7	31.8 ± 4.5	26.5 ± 5.1	25.3 ± 4.1
Comp. Avg. tr ± σBS [ns]	37.2 ± 5.1	30.4 ± 4.4	26.6 ± 4.2	25.2 ± 4.1
Estimated koff [s−1]	reference	1.2 × 10−3	1.4 × 10−3	1.4 × 10−2

Experimental residence times (Exp. t_r) were obtained by inversion of the reported k_off values and are reported in seconds, whereas computational residence times (Comp. Avg. t_r) averaged over replicas are reported in nanoseconds; ΔH and TΔS are expressed in kcal mol⁻¹. Residence times are reported together with standard deviation, σ, and standard error of the mean over n samples²⁷, . Moreover, data statistics analyzed by means of the bootstrapping (BS) method is also reported.