Table 4. Theoretical binding energies of the TAF with calf thymus DNA sequence complex involved in docking^a.

PDB ID	ΔG (kcal mol−1)	E 1 (kcal mol−1)	E 2 (kcal mol−1)	E 3 (kcal mol−1)	E 4 (kcal mol−1)
1D29	−7.75	−8.64	−0.28	0.89	−0.28
3EY0	−7.61	−8.50	−0.29	0.89	−0.29

^aΔG – total binding free energy estimated (E₁ + E₂ + E₃ − E₄); E₁ – total intermolecular energy (sum of van der Waals, hydrogen bond, desolvation, electrostatic energies); E₂ – total internal energy; E₃ – torsional free energy; E₄ – unbound system energy.