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Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases
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SYSNO ASEP 0399838 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases Author(s) Blanco, F. (IE)
Kelly, B. (IE)
Sanchez-Sanz, Goar (UOCHB-X)
Trujillo, Cristina (UOCHB-X)
Alkorta, I. (ES)
Elguero, J. (ES)
Rozas, I. (IE)Number of authors 7 Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 117, č. 39 (2013), s. 11608-11616Number of pages 9 s. Language eng - English Country US - United States Keywords molecular-orbital methods ; cation-pi interactions ; minor-groove binders Subject RIV CF - Physical ; Theoretical Chemistry Institutional support UOCHB-X - RVO:61388963 UT WOS 000326301000021 EID SCOPUS 84885107921 DOI 10.1021/jp407339v Annotation Considering that guanidine-based derivatives are good DNA minor groove binders, we have theoretically studied, using the Polarizable Continuum model mimicking water solvation, the complexes formed by the biologically relevant guanidinium cation and the DNA and RNA nucleobases (adenine, guanine, cytosine, thymine, and uracil). The interactions established within these complexes both by hydrogen bonds and by cation-pi interactions have been analyzed by means of the Atoms in Molecules and Natural Bond Orbital approaches. Moreover, maps of electron density difference have been produced to understand the cation-pi if complexes. Finally, the NICS and three-dimensional NICS maps of the cation-pi if complexes have been studied to understand the effect of the guanidinium cation on the aromaticity of the nucleobases. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2014
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