A theoretical investigation on the effect of remote amino groups in hydrogen bonding of nucleic acids

The effect of remote amino groups in the H-bonding of complementary bases of duplex and triplex DNA has been investigated in the gas phase by means of density functional theory. It is found that amino groups incorporated in regions of the purine that are distant from the H-bonding sites might have a notable influence on the stability of H-bonded dimers. The results show that, in addition to primary and secondary interactions, polarization effects can be relevant for the determination of hydrogen bonding in nucleobases. © 2002 Wiley Periodicals, Inc. Biopoly (Nucleic Acid Sci) 61: 52–60, 2002; DOI 10.1002/bip.10046