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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F12%3A00377121" target="_blank" >RIV/61389013:_____/12:00377121 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2012.04.018" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2012.04.018</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2012.04.018" target="_blank" >10.1016/j.cplett.2012.04.018</a>

Result language
angličtina
Original language name
Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine
Original language 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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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