Table 3.

The calculated insertion free energies and their components.

SS modela	Bb	Free Energy (kcal/mol)c
		$\mathrm{\Delta }{G}_{\mathit{\text{ins}}}^{\mathit{\text{ES}}}(B)$	$\mathrm{\Delta }{G}_{\mathit{\text{ins}}}^{\mathit{\text{vdW}}}(B)$	$\mathrm{\Delta }{G}_{\mathit{\text{ins}}}^{\mathit{\text{PRE}}}(B)$	ΔGins (B)	experimentd
dN	C	−2.3 ± 0.1	−4.8 ± 0.1	−0.5 ± 0.2	−7.6 ± 0.4	−3.9 ± ± 0.8
	T	−0.5 ± 0.1	−5.2 ± 0.1	−0.4 ± 0.3	−6.1 ± 0.5	−2.1 ± ± 0.5
	A	−1.3 ± 0.1	−4.2 ± 0.1	−0.5 ± 0.3	−6.0 ± 0.5
dNpN	C	−2.3 ± 0.2	−2.6 ± 0.3	−0.5 ± 0.2	−5.4 ± 0.7	−3.9 ± ± 0.8
	T	−0.9 ± 0.1	−2.1 ± 0.1	0.1 ± 0.3	−2.9 ± 0.5	−2.1 ± ± 0.5
	A	−1.7 ± 0.1	−1.4 ± 0.1	−0.6 ± 0.5	−3.7 ± 0.7

^aModel used to calculate $\Delta G_{\mathit{\text{solv}}}^{\mathit{\text{SS}}}$ (see Methods)

^bInserted nucleobase (Figure 2).

^cEq. 6, α = 0.56, β = 0.5.

^dDSC (Table 1)