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Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

MADARIAGA, S. TERESA  e  CONTRERAS, J. GUILLERMO. THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE. J. Chil. Chem. Soc. [online]. 2010, vol.55, n.1, pp.50-52. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072010000100012.

A theoretical study of the non canonical base pair, Guanine-Guanine (G-G) has been carried out in the frame of molecular orbital theory using density functional theory (DFT). The Becke three parameter hybrid including correlation functional that contains local and non-local terms (B3LYP) was used thoroughly The 6-31G(d,p) basis set was employed to obtain the optimized geometry and energy of the non-Watson-Crick pair formed between two molecules of guanine. The results compare well with the properties of other base pairs of biological interest. At the DFT level the non-planarity of the pair is evident. The two guanines molecules are bent by ca 12° and buckled. The interaction energy corrected by BSSE is equal to -10.7 kcal / mol, similar to that calculated for other pairs involving bases of nucleic acids.

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