Figure 6.

Correlation between results computed using FEP or single-point energy calculations with experimental values. We show the correlation with experiment of FEP results calculated under the condition of His¹¹²⁵ having +1 (A) and neutral (B) charge states, respectively, and of single point free energy calculations (C). R² values for the linear fit, or correlation, are shown on each of the three graphs. Experimental results are those of Arnold et al. (3) or in the case of 2′-C-methyl-ATP the averages of the two values reported in Ref. 55.