Study of common base pair mismatches in DNA: a QTAIM analysis

ESTEBAN VEGA-HISSI; LUCAS GUTIERREZ; ANDRADA MATIAS; ESTRADA MARIO; GARRO MARTINEZ JUAN

Congreso; 10th Congress of the World Association of Theoretical and Computational Chemists WATOC 2014; 2014

The complex process of DNA replication is still incompletely understood and base selectivity continues attracting scientific attention. Despite the high accuracy of this biochemical process, the formation of irregular pairs of nucleotide bases that cause spontaneous point mutations in DNA occurs [1]. We have examined the hydrogen bonds and stacking interactions between DNA bases performing a Quantum Theory of Atoms in Molecules (QTAIM) analysis of the electronic density at the bond critical points (BCP) calculated at the BP86-D/6-311++G(d,p) level of theory. The minimal model systems consisted of combinations of adenine (A), guanine (G), cytosine (C) and thymine (T) forming Watson-Crick (WC) and irregular base pairs which were arranged in the top of each other according to B-DNA configuration