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Statements

Subject Item
n2:RIV%2F61389013%3A_____%2F12%3A00377121%21RIV13-AV0-61389013
rdf:type
n16:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/61389013:_____/12:00377121!RIV13-AV0-61389013
n16:predkladatel
n17:ico%3A61389013
n3:aktivita
n13:P n13:Z
n3:aktivity
P(GAP205/10/2280), P(MEB051010), Z(AV0Z40500505)
n3:cisloPeriodika
1 June
n3:dodaniDat
n9:2013
n3:domaciTvurceVysledku
n6:2877139 Bielecka, Urszula
n3:druhVysledku
n14:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n5:predkladatel
n3:idSjednocenehoVysledku
163818
n3:idVysledku
RIV/61389013:_____/12:00377121
n3:jazykVysledku
n7:eng
n3:klicovaSlova
charge transfer; DNA; 7-deazaadenine
n3:klicoveSlovo
n10:DNA n10:charge%20transfer n10:7-deazaadenine
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[CD8DE31F9D91]
n3:nazevZdroje
Chemical Physics Letters
n3:obor
n11:BM
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
7
n3:projekt
n15:GAP205%2F10%2F2280 n15:MEB051010
n3:rokUplatneniVysledku
n9:2012
n3:svazekPeriodika
537
n3:tvurceVysledku
Zalesny, R. Bartkowiak, W. Mikolajczyk, M. M. Bielecka, Urszula Czelen, P. Toman, Petr Czyznikowska, Z.
n3:wos
000304247700019
n3:zamer
n20:AV0Z40500505
s:issn
0009-2614
s:numberOfPages
7
n19:doi
10.1016/j.cplett.2012.04.018