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Título: | The effect of cytosine methylation on its halogen-bonding properties |
Autor: | Marín-Luna, Marta CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Palabras clave: | Molecular electrostatic potential MP2 calculations Halogen bond DNA methylation DNA-bases tautomerism |
Fecha de publicación: | 2016 | Editor: | Elsevier | Citación: | Computational and Theoretical Chemistry 1076: 101-108 (2016) | Resumen: | This study shows the influence of a 5-methyl substituent on the interaction between 1-methylcytosine, 1,5-dimethylcytosine, 1-methyluracil and 1-methylthymine and dichloride (Cl) and fluorine chloride (ClF). The methyl derivatives were selected because of the important role played by a methyl group at position 5 of the pyrimidine ring on the biological properties of nucleobases. Besides binding energies obtained at the MP2/aug-cc-pVDZ level, a variety of theoretical methods were used to analyze the structures of the different minima obtained. A total of 116 complexes have been studied. | Versión del editor: | http://dx.doi.org/10.1016/j.comptc.2015.12.007 | URI: | http://hdl.handle.net/10261/133177 | DOI: | 10.1016/j.comptc.2015.12.007 | Identificadores: | doi: 10.1016/j.comptc.2015.12.007 issn: 2210-271X |
Aparece en las colecciones: | (IQM) Artículos |
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