title: A theoretical investigation on the effect of remote amino groups in hydrogen bonding of nucleic acids.
abstract: 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.
authors.affiliation: Departament de Bioquímica, i Biologia Molecular, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, Barcelona 08028, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Rueda
authors.forename: F J
authors.initials: FJ
authors.lastname: Luque
authors.forename: M
authors.initials: M
authors.lastname: Orozco
mesh_terms: D000588:Amines / Q000737:chemistry*; D004247:DNA / Q000737:chemistry; D018076:DNA, Complementary / Q000737:chemistry; D019281:Dimerization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D009690:Nucleic Acid Conformation; D009692:Nucleic Acid Heteroduplexes / Q000737:chemistry; D009696:Nucleic Acids / Q000737:chemistry*; D011742:Pyrimidine Nucleotides / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D000588:Amines; D018076:DNA, Complementary; D009692:Nucleic Acid Heteroduplexes; D009696:Nucleic Acids; D011742:Pyrimidine Nucleotides; C051802:triplex DNA; D004247:DNA