Table 1.

Changes in ESP fitted charges in the QM subsystem with respect to the Reactant (in electron units). Only changes larger than |0.1| units in a given step are reported.

	Mg2+			Mn2+
	TS1	TS2	Product	TS1	TS2	Product
D427	.26	.28	.15	0.	0.	0.
D429	.11	0.	−.12	−.1	0.	−.1
D490	.10	.35	.28	0.	.16	.28
dNTP-binding Mea	−.31	−.19	−.16	0.	.13	0.
catalytic Meb	−.24	−.52	−.14	.16	−.12	0.
dC sugar	0.	0.	−.10	0.	0.	0.
O3′	.10	.28	.48	0.	.2	.46
PPi (including O)	0.	−.10	−.39	0.	0.	−.38
Pα (including O)	0.	.14	.10	0.	.12	.10
H2O (on struct. Me)c	.12	.11	.1	0.	0.	0.

^aMetal (Me) that coordinates the PPi.

^bMetal that coordinates the O3′and Pα.

^cWater molecule coordinated to the dNTP-binding metal.