Table 1.

Binding energies for the DNA–ellipticine complex and DNA conformers

Level of theory	ΔEbind
DFT	+5.2	+4.2	+1.9
vdW-TS	−46.6	+2.5	−3.7
vdW-TB	−39.1	+2.6	−3.5
vdW-MB	−50.7	−0.1	−8.2

(Left) Binding energies (ΔE_bind) for the DNA–ellipticine complex in kcal/mol. (Right) Relative conformational energies of A-DNA and B-DNA (ΔE_B-A = E_B - E_A) consisting of pure adenine–thymine (A:T) and cytosine–guanine (C:G) sequences in kcal/mol per bp. All DFT calculations were performed using the PBE functional (37).