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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. 3.

Fig. 3

Reactant and product for 3 and 4 in the MMP2 active site optimized at the ONIOM(B3LYP/6-31G(d):AMBER) level of theory (see Fig. S3 in the Supporting Information for details). Energies (in kcal/mol) were calculated at ONIOM(B3LYP/6-311+G(d,p):AMBER) using an electronic embedding scheme with the reactant complexes as reference states.