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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2008.11.04-06

Bridging molecular dynamics and model Hamiltonians: charge transport through bio-molecular wires in a solvent

R. Gutierrez, R. Caetano, T. Kubar, B. Woiczikowski, M. Elstner, and G. Cuniberti

Max Bergmann Symposium 2008

2008.11.04-06; Max Bergmann Center, Dresden, Germany

We present a hybrid method based on a combination of quantum/classical molecular dynamic (MD) simulations and a model Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence of a solvent. The core of our approach consists of a mapping of the realistic bio-molecular electronic structure, as obtained from the MD simulations onto a tight-binding linear chain. The latter is then coupled to a bosonic environment which effectively describes fluctuation effects arising from the solvent and from the intrinsic molecule dynamics. We apply this approach to the case of poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA oligomers as paradigmatic cases.

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