Page - Einband hinten - in Charge Transport in DNA - Insights from Simulations

Charge Transport in DNA In this work, the charge transport and charge transfer (CT) capabilities of deoxyribonucleic acid (DNA) are investigated. Special attention is drawn to the DNA structure and the CT under conditions resembling the experimen- tal setup. The experimental investigations are conducted under conditions not represented accurately in most theoretical approaches until now. A common feature of charge transport experiments is to attach the DNA strand to electrodes with varying distances. Moreover, single-molecule experiments are conducted in molecular junctions, where the solvent is removed partially with a stream of gas. To explain the outcome of the experiments under such conditions several questions have to be answered. What is the exact amount of water pre- served at the DNA strand and how does it affect the structure? How does the DNA structure accommodate for external mechanical stress? What in- fluence have these structural changes on the charge transport/transfer? Why has it an influence at all? All these questions will be answered in the course of this work. 9 783731 500827 ISBN 978-3-7315-0082-7