Watson-Crick Base Pair Interaction energy

The experimentally measured water binding energies of nucleotides provide an important set of data required, for instance, to work out the energetics of DNA duplex formation. The Watson-Crick base pair interaction, in solution, is in constant competition with hydration of the individual bases. Thus, the duplex stability depends on the base-base interaction energy relative to the base-water and water-water interaction. Knowing all of the energetic contributions to a complex system such as solvated... 

TABLE 7.18 Interaction Energies of the Watson-Crick Base Pairs... 

One of the most prominent hydrogen-bonded systems is DNA. Despite numerous experimental and theoretical investigations on vibrational spectra of nucleic acid bases [7-13], information on inter- and intramolecular interactions in base pairs and DNA oligomers is still limited [14-25]. A recent example is the work on single adenine-uracil (AU) base pairs in the Watson-Crick geometry in solution, which showed an enhancement of vibrational energy... 

The stabilizing role of C-H- O = C contacts in base pairs was evaluated for the Watson Crick adenine-uracil (AU) pair by Starikov and Steiner [125]. Their ab initio calculations indicated these bonds contributed only about 6% to the total interaction energy. A better estimate might be achieved via the correlated calculations of the dimer of pyrimidine [126] (related to DNA base pairs) like that shown in Fig. 3. This dimer does not contain any conventional H-bonds,... 

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