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. Author manuscript; available in PMC: 2008 Dec 11.
Published in final edited form as: J Chem Theory Comput. 2007 Mar;3(2):325–327. doi: 10.1021/ct6003142

Figure 2.

Figure 2

Snapshots of the active site from the early TS mimic (left) and late TS mimic (right) simulations depicting the Mg2+ ion direct coordination (green lines) and key hydrogen bonds and indirect Mg2+ coordination (dotted lines). For clarity, the water molecules are not shown.