TUD

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.