Characterizing the strength of individual hydrogen bonds in DNA base pairs |
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Authors: | Szatyłowicz Halina Sadlej-Sosnowska Nina |
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Affiliation: | Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw (Poland) and National Medicines Institute, 30/34 Che?mska Street, 00-725 Warsaw, Poland. halina@ch.pw.edu.pl |
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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. |
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