Charge Transport in DNA - Insights from Simulations
Résumé
Charge transport and charge transfer (CT) capabilities of deoxyribonucleic acid (DNA) are investigated. A QM/MM multi-scale framework is applied to calculate the CT capabilities of DNA under conditions resembling the experimental setup. The simulations are able to explain and predict the outcome of experiments and therefore make suggestions in advance. Based on the findings, suitable DNA sequences can be opted for the design of DNA-based devices as nano-scale electronic elements.
Keywords
Charge Transfer; Molecular Dynamics; Charge Transport; Quantum Mechanics; DNAISBN
9783731500827Publisher
KIT Scientific PublishingPublisher website
http://www.ksp.kit.edu/Publication date and place
2013Classification
Chemistry