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Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
495
Identifiers
DOI: 10.1016/j.cplett.2010.06.052
Disciplines
  • Computer Science
  • Physics

Abstract

Abstract Geometrical and electronic structures of uracil nucleobase pair containing Ag I ions have been studied theoretically and computationally. Four stable conformers are expected to co-exist under normal experimental conditions, and transition state structures among the conformers are also presented. The replacement of protons with Ag I ions increases the size of the mismatch nucleobase pairs and leads to a better match of the size stabilizing the duplex. From the calculated infrared, Raman and UV absorption spectra of each conformer and mixtures of all conformers, all the conformers are expected to make significant contributions to the experimental spectroscopic profiles.

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