About: Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: A comprehensive quantum chemical approach

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About: Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: A comprehensive quantum chemical approach Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1039/C3CP53875C
Description	The study aimed to cast light on the structure and internal energetics of guanine- and xanthine-based model DNA quadruplexes and the physico-chemical nature of the non-covalent interactions involved. Several independent approaches were used for this purpose: DFT-D3 calculations, Quantum Theory of Atoms in Molecules, Natural Bond Orbital Analysis, Energy Decomposition Analysis, Compliance Constant Theory, and Non-Covalent Interaction Analysis. The results point to an excellent degree of structural and energetic compatibility between the two types of model quadruplexes. This fact stems from both the structural features (close values of van der Waals volumes, pore radii, geometrical parameters of the H-bonds) and the energetic characteristics (comparable values of the energies of formation). The study aimed to cast light on the structure and internal energetics of guanine- and xanthine-based model DNA quadruplexes and the physico-chemical nature of the non-covalent interactions involved. Several independent approaches were used for this purpose: DFT-D3 calculations, Quantum Theory of Atoms in Molecules, Natural Bond Orbital Analysis, Energy Decomposition Analysis, Compliance Constant Theory, and Non-Covalent Interaction Analysis. The results point to an excellent degree of structural and energetic compatibility between the two types of model quadruplexes. This fact stems from both the structural features (close values of van der Waals volumes, pore radii, geometrical parameters of the H-bonds) and the energetic characteristics (comparable values of the energies of formation). (en)
Title	Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: A comprehensive quantum chemical approach Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: A comprehensive quantum chemical approach (en)
skos:prefLabel	Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: A comprehensive quantum chemical approach Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: A comprehensive quantum chemical approach (en)
skos:notation	RIV/00216224:14740/14:00074812!RIV15-MSM-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(EE2.3.20.0042)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Sklenář, Vladimír Marek, Radek Novotný, Jan Yurenko, Yevgen
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	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	16101
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/14:00074812
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DNA quadruplex; xanthine; guanine; tetrad; H-bonding; stacking; DFT-D3; Quantum Theory of Atoms in Molecules (QTAIM); Natural Bond Orbital (NBO) analysis; Compliance constant (en)
http://linked.open.../riv/klicoveSlovo	DNA quadruplex guanine stacking xanthine Compliance constant DFT-D3 H-bonding Natural Bond Orbital (NBO) analysis Quantum Theory of Atoms in Molecules (QTAIM) tetrad
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[814EA114BB24]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology Internationalisation of the Structural Biology Research Programme with Emphasis on New Directions in R&D
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	16
http://linked.open...iv/tvurceVysledku	Marek, Radek Novotný, Jan Sklenář, Vladimír Yurenko, Yevgen
http://linked.open...ain/vavai/riv/wos	000329175700034
issn	1463-9076
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/C3CP53875C
http://localhost/t...ganizacniJednotka	14740

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