About: Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

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About: Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases (en)
skos:prefLabel	Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases (en)
skos:notation	RIV/61388963:_____/13:00399838!RIV14-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	39
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Sanchez-Sanz, Goar Trujillo, Cristina
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	91917
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00399838
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular-orbital methods; cation-pi interactions; minor-groove binders (en)
http://linked.open.../riv/klicoveSlovo	cation-pi interactions minor-groove binders molecular-orbital methods
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[8FBD07BF3898]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	117
http://linked.open...iv/tvurceVysledku	Alkorta, I. Elguero, J. Rozas, I. Sanchez-Sanz, Goar Trujillo, Cristina Blanco, F. Kelly, B.
http://linked.open...ain/vavai/riv/wos	000326301000021
issn	1520-6106
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp407339v

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