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. Author manuscript; available in PMC: 2009 Nov 26.
Published in final edited form as: J Am Chem Soc. 2008 Nov 26;130(47):15907–15915. doi: 10.1021/ja804040s

Figure 1.

Figure 1

A truncated protein-substrate complex with ca. 500 TIP4P water molecules; the QM-region (dark green) consists of the side chain of the catalytic base and the substrate. The nearest ca. 200 residues of the protein and the solvent form the MM-region.