. 2020 Jun 2;124(26):5338–5349. doi: 10.1021/acs.jpcb.0c02009

Table 2. Correlation between the Experimental Binding Free Energy ΔG_exp with the Rupture Force F_max, Pulling Work W_pull, Rupture Time t_max, Binding ΔG_bind^‡ and Unbinding ΔG_unbind Barriers, and Jarzynski’s Binding Free Energy ΔG_neq^Jar, Obtained in the SMD Simulation for Six Complexes^a.

	thrombin	factor Xa	β-lactamase	HIV-1	MCL-1	CDK-2
F_max	0.81	0.78	0.82	0.64	0.80	0.66
W_pull	0.84	0.74	0.84	0.68	0.79	0.73
ln(t_max)	0.75	0.75	0.84	0.70	0.83	0.61
ΔG_unbind^‡	0.79	0.76	0.80	0.58	0.78	0.69
ΔG_bind^‡	0.81	0.77	0.83	0.63	0.77	0.68
ΔG_neq^Jar	0.86	0.83	0.89	0.80	0.83	0.81

Results for β-lactamase were taken from Truong et al and Li.³²

Table 2. Correlation between the Experimental Binding Free Energy ΔGexp with the Rupture Force Fmax, Pulling Work Wpull, Rupture Time tmax, Binding ΔGbind‡ and Unbinding ΔGunbind Barriers, and Jarzynski’s Binding Free Energy ΔGneqJar, Obtained in the SMD Simulation for Six Complexesa.