title: Characterizing the strength of individual hydrogen bonds in DNA base pairs.
abstract: The energies of individual hydrogen bonds (H-bonds) in A-T and G-C Watson-Crick base pairs were calculated according to the natural bond orbital (NBO) analysis of intermolecular interactions. The extent to which individual H-bonds are helpful in holding the two base pairs together was previously investigated quantitatively by a few different approaches, and the results of the present and previous estimations were compared. The method was validated by the determination of the H-bond strength changes in A-T and G-C pairs upon the substitution of the monomer (base) by two cationic substituents; the systems for which the changes were previously anticipated based on the modifications of the H-bonds' distances.
authors.affiliation: Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw (Poland) and National Medicines Institute, 30/34 Chełmska Street, 00-725 Warsaw, Poland. halina@ch.pw.edu.pl
authors.forename: Halina
authors.initials: H
authors.lastname: Szatyłowicz
authors.forename: Nina
authors.initials: N
authors.lastname: Sadlej-Sosnowska
mesh_terms: D020029:Base Pairing; D004247:DNA / Q000737:chemistry*; D006860:Hydrogen Bonding; D013816:Thermodynamics
chemical_list: D004247:DNA