About: The influence of arene-ring size on stacking interaction with canonical base pairs

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1016/j.cplett.2014.02.046
Description	Stacking interactions between aromatic molecules (benzene, p-cymene, biphenyl, and di- and tetrahydrogen anthracene) and G. C and A. T canonical Watson-Crick (WC) base pairs are explored. Two functionals with dispersion corrections: omega-B97XD and B3LYP-D3 are used. For a comparison also the MP2 and B3LYP-D3/PCM methods were used for the most stable pi-cymene... WC geometries. It was found that the stacking interaction increases with the size of pi-conjugation system. Its extent is in agreement with experimental finding on anticancer activity of Ru(II) piano-stool complexes where intercalation of these aromatic molecules should play an important role. The explored structures are considered as ternary system so that decomposition of the interaction energy to pairwise and non-additivity contributions is also examined. Stacking interactions between aromatic molecules (benzene, p-cymene, biphenyl, and di- and tetrahydrogen anthracene) and G. C and A. T canonical Watson-Crick (WC) base pairs are explored. Two functionals with dispersion corrections: omega-B97XD and B3LYP-D3 are used. For a comparison also the MP2 and B3LYP-D3/PCM methods were used for the most stable pi-cymene... WC geometries. It was found that the stacking interaction increases with the size of pi-conjugation system. Its extent is in agreement with experimental finding on anticancer activity of Ru(II) piano-stool complexes where intercalation of these aromatic molecules should play an important role. The explored structures are considered as ternary system so that decomposition of the interaction energy to pairwise and non-additivity contributions is also examined. (en)
Title	The influence of arene-ring size on stacking interaction with canonical base pairs The influence of arene-ring size on stacking interaction with canonical base pairs (en)
skos:prefLabel	The influence of arene-ring size on stacking interaction with canonical base pairs The influence of arene-ring size on stacking interaction with canonical base pairs (en)
skos:notation	RIV/00216208:11320/14:10286195!RIV15-GA0-11320___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GAP205/10/0228)
http://linked.open...iv/cisloPeriodika	February 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Burda, Jaroslav Formánek, Martin
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	Univerzita Karlova v Praze / Matematicko-fyzikální fakulta
http://linked.open...dnocenehoVysledku	21322
http://linked.open...ai/riv/idVysledku	RIV/00216208:11320/14:10286195
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	adducts; cisplatin; dna duplex; piano-stool; nmr-spectroscopy; aromatic stacking; anticancer complexes; complete basis-set; intrastrand cross-link; density-functional thermochemistry (en)
http://linked.open.../riv/klicoveSlovo	aromatic stacking anticancer complexes complete basis-set density-functional thermochemistry dna duplex intrastrand cross-link piano-stool cisplatin adducts nmr-spectroscopy
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[A8F17AEDE008]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	BJ
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and Dynaics of Bioinorganic Complexes
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	598
http://linked.open...iv/tvurceVysledku	Burda, Jaroslav Formánek, Martin
http://linked.open...ain/vavai/riv/wos	000334294900006
issn	0009-2614
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2014.02.046
http://localhost/t...ganizacniJednotka	11320

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