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. Author manuscript; available in PMC: 2013 Jul 10.
Published in final edited form as: J Chem Theory Comput. 2012 May 21;8(7):2328–2335. doi: 10.1021/ct200886j

Figure 4.

Figure 4

Reaction energies for the dissociative mechanism. (a) Electronic (black circles) and free (red diamonds) energies of the ATP•Mg2+ complex. (b) Number of hydrogen bonds (black circles) formed with the ATP•Mg2+ complex as a function of the reaction coordinate, the Pγ –Os bond distance.