Table 1.

Comparison of the average P(C)–O_nuc, P(C)–O_lg and metal–metal distances at the Michaelis complex, as well as the transition and products state (denoted RS, TS and PS, respectively) averaged over all RS, TS, PS frames for each metal ion. All distances are in Å. Values denote averages and standard deviations over 10 independent EVB trajectories for each system.

	paraoxon				p-nitrophenyl butyrate
	P–Onuc				C–Onuc
	RS	TS	PS		RS	TS	PS
Zn2+	3.66 ± 0.18	1.75 ± 0.05	1.61 ± 0.03	Zn2+	3.75 ± 0.28	1.52 ± 0.06	1.28 ± 0.04
Mn2+	3.97 ± 0.17	1.77 ± 0.06	1.61 ± 0.03	Mn2+	3.75 ± 0.24	1.55 ± 0.08	1.26 ± 0.03
Co2+	4.06 ± 0.21	1.76 ± 0.07	1.62 ± 0.02	Co2+	3.59 ± 0.23	1.51 ± 0.05	1.27 ± 0.03
Ni2+	3.75 ± 0.20	1.72 ± 0.06	1.62 ± 0.03	Ni2+	3.52 ± 0.27	1.56 ± 0.08	1.28 ± 0.04
Fe2+	3.89 ± 0.21	1.76 ± 0.06	1.61 ± 0.02	Fe2+	3.97 ± 0.17	1.57 ± 0.07	1.27 ± 0.03

	P–Olg				C–Olg
	RS	TS	PS		RS	TS	PS
Zn2+	1.62 ± 0.03	2.04 ± 0.11	4.29 ± 0.41	Zn2+	1.27 ± 0.03	1.90 ± 0.10	2.58 ± 0.23
Mn2+	1.60 ± 0.03	1.95 ± 0.09	4.14 ± 0.30	Mn2+	1.26 ± 0.02	1.84 ± 0.11	3.01 ± 0.38
Co2+	1.61 ± 0.02	1.96 ± 0.09	4.01 ± 0.35	Co2+	1.28 ± 0.03	1.91 ± 0.10	2.82 ± 0.33
Ni2+	1.61 ± 0.03	2.04 ± 0.12	4.22 ± 0.31	Ni2+	1.27 ± 0.03	1.82 ± 0.09	3.01 ± 0.41
Fe2+	1.61 ± 0.03	2.00 ± 0.09	4.11 ± 0.34	Fe2+	1.27 ± 0.03	1.84 ± 0.09	2.95 ± 0.47

	Mα–Mβ				Mα–Mβ
	RS	TS	PS		RS	TS	PS
Zn2+	3.75 ± 0.06	3.61 ± 0.06	3.64 ± 0.05	Zn2+	3.70 ± 0.09	3.58 ± 0.07	3.58 ± 0.05
Mn2+	3.88 ± 0.07	3.73 ± 0.05	3.79 ± 0.06	Mn2+	3.87 ± 0.08	3.72 ± 0.06	3.69 ± 0.05
Co2+	3.74 ± 0.07	3.61 ± 0.06	3.64 ± 0.06	Co2+	3.70 ± 0.05	3.58 ± 0.06	3.57 ± 0.06
Ni2+	3.68 ± 0.08	3.59 ± 0.06	3.52 ± 0.17	Ni2+	3.66 ± 0.08	3.60 ± 0.05	3.58 ± 0.04
Fe2+	3.76 ± 0.07	3.65 ± 0.07	3.69 ± 0.06	Fe2+	3.80 ± 0.06	3.66 ± 0.07	3.65 ± 0.06