. Author manuscript; available in PMC: 2008 Dec 13.

Published in final edited form as: J Phys Chem B. 2007 Nov 17;111(49):13822–13832. doi: 10.1021/jp076401j

Table 8.

Comparison between Fe-S bond lengths and sulfur spin densities in the ⁴A_2u (²A_2u) states obtained from previous QM(B3LYP)/MM optimizations²⁹ of CYP2C9 complexed with substrates and QM models Dia_dist and Dia_493.

		Fe-S	ρS
1	Dia_493^b	2.56 (2.58)	0.29 (−0.32)
2	Dia_dist1^a	2.60 (2.63)	0.35 (−0.39)
3	Dia_dist2^a	2.58 (2.60)	0.32 (−0.38)
4	2C9-Diclofenac^c	(2.50)	(−0.32)
5	2C9-Ibuprofen^c	2.58	0.44

QM(B3LYP)/MM optimization with diazepam after 5.5ns (Dia_dist1) and 6ns (Dia_dist2) of the previous unrestricted MD.⁴⁴

This study.

Ref. ²⁹.