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. Author manuscript; available in PMC: 2006 Nov 29.
Published in final edited form as: J Am Chem Soc. 2005 May 18;127(19):6974–6976. doi: 10.1021/ja051195j

Figure 2.

Figure 2

Comparison of CYP101 active site from PDB structure 3CPP (ref. 15), left, and structure identified after 151 ps of restrained molecular dynamics simulation that minimizes ring current shift violations (right). See text for details.