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

0377121 - ÚMCH 2013 RIV NL eng J - Journal Article
Mikolajczyk, M. M. - Czyznikowska, Z. - Czelen, P. - Bielecka, Urszula - Zalesny, R. - Toman, Petr - Bartkowiak, W.
Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine.
Chemical Physics Letters. Roč. 537, 1 June (2012), s. 94-100. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR(CZ) GAP205/10/2280; GA MŠMT MEB051010
Institutional research plan: CEZ:AV0Z40500505
Keywords : charge transfer * DNA * 7-deazaadenine
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 2.145, year: 2012

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.
Permanent Link: http://hdl.handle.net/11104/0006980