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. Author manuscript; available in PMC: 2017 Dec 7.
Published in final edited form as: J Am Chem Soc. 2016 Nov 21;138(48):15682–15689. doi: 10.1021/jacs.6b09511

Figure 2.

Figure 2

Thermodynamic integration reproduces experimental values of ΔΔG°. (A) Experimental ΔΔG° values are shown in black. Calculated ΔΔG° values using experimental structures as starting structures are shown in red. Calculated ΔΔG° values using the last frames of 50 ns simulations as the starting structures are in cyan. (B) A scatter plot of experimental ΔΔG° and calculated ΔΔG° values using the last frames of a 50 ns simulation as the starting structure. Solid line represents ΔΔG°exp = ΔΔG°cal. EH ●; GA Inline graphic; HP35 Inline graphic; NTL9 Inline graphic; PSBD ▲; Trp-cage Inline graphic; UBA Inline graphic; Ubiquitin ■. The calculated value for the EH domain used in the plot was derived by using the unrestrained MD structure as the starting structure for the TI calculation. Positive ΔΔG° values indicate stabilization.