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. Author manuscript; available in PMC: 2018 Jun 20.
Published in final edited form as: Biochemistry. 2017 Jun 12;56(24):2985–2994. doi: 10.1021/acs.biochem.6b01192

Figure 9.

Figure 9

Potential of mean force (PMF) for the general base proton transfer (GBPT) reaction in HHR · Mg2+:G12 (red) and HHR:G12 (black) generated by ab initio QM/MM umbrella sampling. The two chemical structures depict the reactant (left) and product (right) states. Reaction coordinate is the difference (R1–R2) between the distance from C17:O2′ to C17:HO2′ (R1) and the distance from G12:N1 to C17:HO2′ (R2). Free energies of the reactant and product states are marked.