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. Author manuscript; available in PMC: 2010 Jul 26.
Published in final edited form as: Z Phys Chem (N F). 2008;222(8-9):1359–1374. doi: 10.1524/zpch.2008.5395

Fig. 3.

Fig. 3

Computed QM/MM free energy profiles for the phosphorolysis reaction catalyzed by human PNP as a function of the presumed reaction coordinate, z (Å). The estimated error bar is shown, in kcal/mol.