Charge transfer characteristics of dsDNA with base mismatch in a solvent
M. H. Lee, S. M. Avdoshenko, D. Nozaki, R. Gutierrez, and G. Cuniberti
DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM)
DPG Spring Meeting of the Section Condensed Matter (SKM)
2010.03.25; (H 21) Regensburg, Germany
We present charge transfer characteristics of DNA by evaluating the electronic parameters in the presence of water and counterions. Motivated by the recent experiment by Guo et al. , we investigate three types of dsDNA oligomers; a well matched 15 base pair sequence and single mismatched base pairs (GT, CA) in sequence. Charge transfer parameters are obtained using a fragment orbital approach  on the coarse-grained level, where a fragment consists of a pair of nucleotides from each DNA strand. In order to fully take into account the effect of dynamical fluctuations  the electronic structure calculation is performed using a hybrid QM/MM method for each snapshot along the MD trajectory. From the electronic structure parameters the current is obtained for both coherent and incoherent transport  contribution to see the effect of single base pair mismatch.
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Prof. Dr. Gianaurelio Cuniberti
Institute for Materials Science
visitors and courier address:
01062 Dresden, Germany