About: Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In this study, we report on the results of MD/QM computations of charge–transfer integrals for nucleic acid base complexes in stacked configurations containing 7-deazaadenine. A strong dependence of charge–transfer integrals on torsional parameters was observed in case of all studied complexes. However, a very important finding of this study is that in proximity of equilibrium configuration, the values of charge–transfer integral are not sensitive to the replacement of adenine with 7-deazaadenine. Likewise, the analysis of distribution of charge–transfer integrals, determined for structures taken from molecular dynamics simulations, revealed that their changes upon adenine modification are not a key factor influencing charge transport. In this study, we report on the results of MD/QM computations of charge–transfer integrals for nucleic acid base complexes in stacked configurations containing 7-deazaadenine. A strong dependence of charge–transfer integrals on torsional parameters was observed in case of all studied complexes. However, a very important finding of this study is that in proximity of equilibrium configuration, the values of charge–transfer integral are not sensitive to the replacement of adenine with 7-deazaadenine. Likewise, the analysis of distribution of charge–transfer integrals, determined for structures taken from molecular dynamics simulations, revealed that their changes upon adenine modification are not a key factor influencing charge transport. (en)
Title	Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine (en)
skos:prefLabel	Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine (en)
skos:notation	RIV/61389013:_____/12:00377121!RIV13-AV0-61389013
http://linked.open...avai/predkladatel	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP205/10/2280), P(MEB051010), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	1 June
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Toman, Petr Bielecka, Urszula
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 makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	163818
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/12:00377121
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	charge transfer; DNA; 7-deazaadenine (en)
http://linked.open.../riv/klicoveSlovo	DNA 7-deazaadenine charge transfer
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[CD8DE31F9D91]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Conductive properties of discotic liquid crystalline materials doped by photochromic additives Photogeneration and charge transport in molecular semiconductors for organic photovoltaics
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	537
http://linked.open...iv/tvurceVysledku	Toman, Petr Bartkowiak, W. Czyznikowska, Z. Mikolajczyk, M. M. Zalesny, R. Bielecka, Urszula Czelen, P.
http://linked.open...ain/vavai/riv/wos	000304247700019
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	0009-2614
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2012.04.018
is http://linked.open...avai/riv/vysledek of	Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine

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