Table 3. Enantioselectivity of Sulfoxidation in the Reaction of Substrate 1, Derived from Experiment and 200 ns MD Simulations, and the Computed Average Ox–S Distance for Cpd I of WT, WAJ-9, and A328F in the Presence of Substrate 1.

P450-BM3	(R)/(S)		Ox–S distance (Å)
substrate 1	experiment	MD	MD
WT	25:75	32:68	4.3
WAJ-9	8:92	16:84	3.6
A328F	36:64	29:71	4.1