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. Author manuscript; available in PMC: 2010 Oct 20.
Published in final edited form as: Biochemistry. 2009 Oct 20;48(41):9839. doi: 10.1021/bi901118r

Fig. 2.

Fig. 2

QM/MM calculations of the complex of 3 and MMP2 with two water molecules in the active site optimized at the ONIOM(B3LYP/6-31G(d):AMBER) level of theory (see Fig. S2 in the Supporting Information for details).