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Of the non-covalent binding forces in DNA-drug or DNA-protein interaction, electrostatic interaction, stacking interaction, hydrogen bonds and hydrophobic effect have been well established. However, only a few HOMO-LUMO interaction in DNA have been reported. We examined the ab initio calculations of B-DNA duplex 5-mers. Based on the calculated results, we investigated the mapping of HOMO experimentally and found that DNA cleavage patterns with Co(II) and BPO (Benzoyl peroxide) were in good agreement with the ab initio calculation results.

DNA HOMO as a new landmark for nucleic acid properties, ab initio calculations and experimental mapping