Figure 9.
Interior view of the QM/MM-optimized structure of (OH–/Cys)-Fe(III)CDO, with the protein surface (as determined by PyMOL) shown. For clarity, only atoms that were included in the QM region are shown.
Interior view of the QM/MM-optimized structure of (OH–/Cys)-Fe(III)CDO, with the protein surface (as determined by PyMOL) shown. For clarity, only atoms that were included in the QM region are shown.