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- Title
DFT investigation of the vibrational properties of GC Watson-Crick and Hoogsteen base pairs in the presence of Mg, Ca, and Cu ions.
- Authors
Morari, Cristian; Muntean, Cristina; Tripon, Carmen; Buimaga-Iarinca, Luiza; Calborean, Adrian
- Abstract
The binding effects of Mg, Ca, and Cu ions on the vibrational properties of guanine-cytosine base pairs have been performed using density functional theory investigations. Both Watson-Crick and Hoogsteen configurations of the base pairs were investigated. In Watson-Crick configuration, the metal was coordinated at N7 atom of guanine, while in the case of Hoogsteen configuration, the coordination is at N3 atom of guanine. We have pointed out the geometric properties of the metal-GC base pairs structure, as well as the vibrational bands that can be used to detect the presence of metallic ions in the Watson-Crick and Hoogsteen GC structures. For the geometric models used by us, the vibrational amplitudes of metallic atoms were stronger for wavenumbers lower than 500 cm. This suggests that in the experimental studies on DNA the presence of the three metallic atoms (Mg, Ca, and Cu) can be explicitly detected at low frequencies.
- Subjects
WAVENUMBER; GUANINE; CYTOSINE; BASE pairs; METALS; VIBRATIONAL spectra; DENSITY functional theory
- Publication
Journal of Molecular Modeling, 2014, Vol 20, Issue 4, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-014-2220-x