The study of the canonical watson-crick DNA base pairs by moller-plesset perturbation method: The nature of their stability

V. I. Danilov, V. M. Anisimov

Research output: Contribution to journalArticle

Abstract

Gas-phase gradient optimization was carried out on the canonical Watson-Crick DNA base pairs using the second-order Moller-Plesset (MP2) perturbation method at the 6-31G* and 6-31G*(0.25) basis sets. It is detected that full geometry optimization at the MP2 level leads to an intrinsically nonplanar propeller-twisted and buckled geometry of G-C and A-T base pairs. Morokuma-Kitaura (MK) and reduced variational space (RVS) methods of the decomposition for molecular Hartree-Fock interaction energies were used for the investigation of the hydrogen bonding in the Watson-Crick base pairs in question. It is shown that the stability of the hydrogen-bonded DNA base pairs originates mainly from electrostatic interactions. At the same time the polarization, charge transfer and dispersion interactions also make considerable contribution to the attraction energy of bases.

Original languageEnglish (US)
Pages (from-to)71-76
Number of pages6
JournalBiopolymers and Cell
Volume20
Issue number1-2
DOIs
StatePublished - Jan 1 2004
Externally publishedYes

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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