Effects of molecular motion on charge transfer/transport through DNA duplexes with and without base pair mismatch

Abstract

We investigate the influence of molecular motion on DNA conductance and charge transfer in the ballistic transport regime. We evaluate the conductance/charge transfer properties for ensembles of conformations representative of the molecular fluctuations in an explicit all-atom representation. We generate such ensembles by classical molecular dynamics (MD) and investigate the influence of conformational change on the charge transfer properties of the system. Using this approach, we can qualitatively explain the influence of base-pair mismatches on DNA electrical properties.

Keywords:

• DNA
• Charge transport
• Base mismatch
• Molecular dynamics

Acknowledgements

The authors acknowledge financial supports by the “Volkswagen Stiftung”, “Deutsche Forschungsgemeinschaft” foundations (grant WE 1863 14-1), and the “Core Research for Evolutional Science and Technology” project of the Japan Science and Technology Agency (JST–CREST).