. 2012 Jan 26;51(8):1774–1786. doi: 10.1021/bi201722j

Table 4. Summary of the Agreement between Experiment and QM/MM Calculations for the t-DPPO(1) Model^a.

	experiment	AM1	B3LYP	SCS-MP2//B3LYP
ΔG^⧧[C(1)]	13–16^b	19.0	9.7	12.8
ΔΔG^⧧[C(2)–C(1)]	2.1^c	6.0	1.3	3.0
selectivity [C(1):C(2)]	32:1^c	23755:1	9:1	154:1

ΔG^⧧[C(1)] and ΔΔG^⧧[C(2)–C(1)] are the activation free energy for nucleophilic attack at C(1) and the difference between the C(1) and C(2) barriers (in kilocalories per mole), respectively. Selectivity [C(1):C(2)] refers to the ratio of products, predicted by the ratio of the calculated rate constants from ΔΔG^⧧[C(2)–C(1)].

Estimated from rate constants obtained for similar epoxide hydrolases and substrates.^27,44,51,79

From the 97:3 ratio observed by Borhan et al. for the reaction of t-DPPO in murine sEH.²²

Table 4. Summary of the Agreement between Experiment and QM/MM Calculations for the t-DPPO(1) Modela.

Table 4. Summary of the Agreement between Experiment and QM/MM Calculations for the t-DPPO(1) Model^a.