Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
Abstract
Charge transport through a short DNA oligomer (Dickerson dodecamer (DD)) in the presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure calculations and classical molecular dynamics (MD) simulations with a model Hamiltonian approach. Based on a fragment orbital description, the DNA electronic structure can be coarse-grained in a very efficient way. The influence of dynamical fluctuations, arising either from the solvent fluctuations or from base-pair vibrational modes, can be taken into account in a straightforward way through the time series of the effective DNA electronic parameters, evaluated at snapshots along the MD trajectory. We show that charge transport can be promoted through the coupling to solvent fluctuations, which gate the on-site energies along the DNA wire.
Details
Originalsprache | Englisch |
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Aufsatznummer | 023022 |
Seitenumfang | 16 |
Fachzeitschrift | New Journal of Physics |
Jahrgang | 12 |
Publikationsstatus | Veröffentlicht - 16 Feb. 2010 |
Peer-Review-Status | Ja |
Externe IDs
WOS | 000274749300003 |
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Scopus | 77649149702 |
ORCID | /0000-0001-8121-8041/work/142240900 |
Schlagworte
Schlagwörter
- Electron-transfer, Charge-transport, Incoherent motion, Protein dynamics, Hole transfer, Poly(da)-poly(dt), Poly(dg)-poly(dc), Migration, Conformation, Diffusion