01569nam 2200373z- 450 991034686120332120210211(CKB)4920000000101904(oapen)https://directory.doabooks.org/handle/20.500.12854/43023(oapen)doab43023(EXLCZ)99492000000010190420202102d2013 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierCharge Transport in DNA - Insights from SimulationsKIT Scientific Publishing20131 online resource (VI, 139 p. p.)3-7315-0082-5 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.ChemistrybicsscCharge TransferCharge TransportDNAMolecular DynamicsQuantum MechanicsChemistryWolter Marioauth1302943BOOK9910346861203321Charge Transport in DNA - Insights from Simulations3026754UNINA