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Stabilization and interaction energies of non planar DNA base pairs Guanine-Cytosine and Adenine-Thymine. A study based on the SIESTA method

Journal article published in 2007 by C. Espejo ORCID, R. R. Rey González
This paper is available in a repository.
This paper is available in a repository.

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Abstract

In this work we calculate interaction and stabilization energies of the the Watson-Crick H-bonded base pairs Guanine-Cytosine and Adenine-Thymine at the GGA level of DFT using the SIESTA method. Structural optimizations are performed by conjugate gradients without geometrical constraints, allowing both nonzero propeller twist angle between nucleobases and pyramidalization of amino groups. Comparison of the obtained geometries with results from the best ones reported in literature (correlated MP2 level) shows differences of the order of 1% in the intramolecular base distances. On the other hand, proportion between stabilization energies under pair formation is found to have approximately the same value as the reported results, while absolute stabilizations energies are different than the reported ones.