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

Figure 3.

Figure 3

Correlation between the experimental binding free energy ΔGexp and 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 the thrombin complexes. The correlation coefficient R is also shown.