Table 2.

Average^a electrostatic, van der Waals, and preorganization interaction energies between the probe region and its surrounding ‘solvent’, and the resulting solvation free energies.^b

Solventc	Probe (B)	Interaction energy (kcal/mol)			ΔGsolv (kcal/mol)
		${\langle U_{ES}^S(B)\rangle }_Q$	${\langle U_{vdW}^S(B)\rangle }_Q$	${\langle U_{ES}^S(B)\rangle }_0$
DS	C	−49.6 ± 0.2	−15.7 ± 0.2	0.5 ± 0.2	−33.3 ± 0.3
	T	−36.9 ± 0.2	−18.6 ± 0.1	−2.3 ± 0.5	−30.0 ± 0.4
	A	36.2 ± 0.2	−18.6 ± 0.1	−1.0 ± 0.5	−29.0 ± 0.4
dN	C	−45.0 ± 0.1	−7.1 ± 0.1	1.5 ± 0.2	−25.7 ± 0.2
	T	−36.0 ± 0.1	−9.4 ± 0.1	−1.4 ± 0.2	−24.0 ± 0.2
	A	−33.6 ± 0.1	−11.1 ± 0.1	−0.1 ± 0.2	−23.1 ± 0.2
dNpN	C	−45.0 ± 0.2	−11.1 ± 0.4	1.5 ± 0.2	−28.0 ± 0.4
	T	−35.1 ± 0.1	−14.8 ± 0.1	−2.4 ± 0.1	−27.0 ± 0.2
	A	−32.7 ± 0.1	−16.0 ± 0.1	0.2 ± 0.5	−25.2 ± 0.4

^aAverage and standard deviation from four independent simulations.

^bEq 5, α = 0.56, β = 0.5.

^cDNA duplex (DS), deoxynucleoside (dN) or dinucleoside monophosphate (dNpN) in aqueous solution.