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. Author manuscript; available in PMC: 2015 Aug 1.
Published in final edited form as: Curr Opin Chem Biol. 2014 Jul 12;0:96–102. doi: 10.1016/j.cbpa.2014.06.010

Figure 2.

Figure 2

Density-functional QM/MM free energy and adiabatic PCM profiles for the reaction of an RNA transphosphorylation model. Free energy is plotted as a function of the difference (Δ) in bond length between the 5′O-P and O2′-P bonds. The calculated density-functional free energy barrier is similar to experiment. The primary KIE values calculated for TS1 and TS2 by using an ab initio path-integral method are shown in the boxed table, below, compared to experimentally observed values.