Charge Transport through Biomolecular Wires in a Solvent: Bridging Molecular Dynamics and Model Hamiltonian Approaches
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
Abstract
We present a hybrid method based on a combination of classical molecular dynamics simulations, quantum-chemical calculations, and a model Hamiltonian approach to describe charge transport through biomolecular wires with variable lengths in presence of a solvent. The core of our approach consists in a mapping of the biomolecular electronic structure, as obtained from density-functional based tight-binding calculations of molecular structures along molecular dynamics trajectories, onto a low-dimensional model Hamiltonian including the coupling to a dissipative bosonic environment. The latter encodes fluctuation effects arising from the solvent and from the molecular conformational dynamics. We apply this approach to the case of pG-pC and pA-pT DNA oligomers as paradigmatic cases and show that the DNA conformational fluctuations are essential in determining and supporting charge transport.
Details
Originalsprache | Englisch |
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Aufsatznummer | 208102 |
Seitenumfang | 4 |
Fachzeitschrift | Physical review letters |
Jahrgang | 102 |
Ausgabenummer | 20 |
Publikationsstatus | Veröffentlicht - 22 Mai 2009 |
Peer-Review-Status | Ja |
Externe IDs
PubMed | 19519078 |
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ORCID | /0000-0001-8121-8041/work/142240850 |
Schlagworte
Schlagwörter
- Single dna-molecules, Tight-binding method, Hole transfer, Electrical-transport, Migration, Poly(da)-poly(dt), Poly(dg)-poly(dc), Fluctuations, Simulations, Environment