(I know this is very late, i.e. a long time after publication. Apologies!) I note that the barriers listed in Hediger 2012, Figure 12 (https://doi.org/10.1371/journal.pone.0049849.g012) are different from those listed here. Hediger 2012: "Energy differences from PM6 SPE calculations of M(C15, G0.5) optimized geometries (in kcal/mol): A. G39A: 6.9. B. T103G: 8.7. C. W104F: 8.3. For comparison (s...

Was there any other reason you chose this arbitrary barrier cutoff besides to show agreement with your computational approach? How should people relate this cutoff to studies of other proteins? I can't seem to find a plot of experimental vs. computationally determined barrier heights, which would be very valuable to a reader, I am just missing it? If not could you please post one? Thanks.