Conformations of poly{G}-poly{C} π stacks with high hole mobility
Data(s) |
2008
|
---|---|
Resumo |
Charge transfer properties of DNA depend strongly on the π stack conformation. In the present paper, we identify conformations of homogeneous poly-{G}-poly-{C} stacks that should exhibit high charge mobility. Two different computational approaches were applied. First, we calculated the electronic coupling squared, V2, between adjacent base pairs for all 1 ps snapshots extracted from 15 ns molecular dynamics trajectory of the duplex G15. The average value of the coupling squared 〈 V2 〉 is found to be 0.0065 eV2. Then we analyze the base-pair and step parameters of the configurations in which V2 is at least an order of magnitude larger than 〈 V2 〉. To obtain more consistent data, ∼65 000 configurations of the (G:C)2 stack were built using systematic screening of the step parameters shift, slide, and twist. We show that undertwisted structures (twist<20°) are of special interest, because the π stack conformations with strong electronic couplings are found for a wide range of slide and shift. Although effective hole transfer can also occur in configurations with twist=30° and 35°, large mutual displacements of neighboring base pairs are required for that. Overtwisted conformation (twist38°) seems to be of limited interest in the context of effective hole transfer. The results may be helpful in the search for DNA based elements for nanoelectronics |
Formato |
application/pdf |
Identificador |
Voityuk, A.A. (2008). Conformations of poly{G}-poly{C} π stacks with high hole mobility. Journal of Chemical Physics, 128 (4), 045104. Recuperat 29 març 2011,a http://link.aip.org/link/doi/10.1063/1.2823015 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
Idioma(s) |
eng |
Publicador |
American Institute of Physics |
Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2823015 © Journal of Chemical Physics, 2008, vol. 128, núm. 4 Articles publicats (D-Q) |
Direitos |
Tots els drets reservats |
Palavras-Chave | #ADN #Dinàmica molecular #Electrònica molecular #Electrons #Charge transfer #DNA #Molecular dynamics #Molecular electronics |
Tipo |
info:eu-repo/semantics/article |