Table 3.

MMPBSA Interaction Energy Contributions for Au-Carbene-DNA Binding in kcal/mol

Binding Mode	<Ebind>	<EvdW>	<ECoulomb>	<Epol-solv>	<Enonpol>	$\frac{\Delta \langle E_{bind}\rangle }{\Delta ln\left(I\right)}$
Quadruplex I	−17.3 ± 4.0	−43.7 ± 3.6	−453.2 ± 12.3	482.7 ± 13.2	−2.9 ± 0.2	−0.14
Quadruplex II	−30.5 ± 4.7	−58.8 ± 3.2	−446.7 ± 10.8	478.7 ± 12.1	−3.7 ± 0.1	−0.02
Quadruplex III	−38.4 ± 4.2	−59.0 ± 3.9	−459.5 ± 11.3	484.3 ± 12.8	−4.2 ± 0.2	−0.05
Quadruplex II + III	−64.4 ± 5.7	−110.7 ± 4.7	−956.8 ± 17.0	1010 ± 18.0	−6.9 ± 0.2	N/A
dsDNA	−38.7 ± 4.4	−53.2 ± 5.2	−750.5 ± 18.2	768.8 ± 20.5	−3.9 ± 0.3	−1.81

N/A, not applicable.