Efficient calculation of charge-transfer matrix elements for hole transfer in DNA
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
Abstract
We present a new computational strategy to evaluate the charge-transfer (CT) parameters for hole transfer in DNA. On the basis of a fragment-orbital approach, site energies and coupling integrals for a coarse-grained tight-binding description of the electronic structure of DNA are rapidly calculated using the approximative density functional method SCC-DFTB. The methodology is validated by extensive test calculations in comparison with DFT and ab initio reference data, demonstrating its high accuracy at low computational cost. Environmental effects are captured using a quantum mechanics-molecular mechanics (QM/MM) coupling scheme, and dynamical effects are included by evaluating the CT parameters along classical molecular dynamics simulations. This combined methodology allows for a realistic treatment of CT processes in DNA.
Details
Originalsprache | Englisch |
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Seiten (von - bis) | 7937-7947 |
Seitenumfang | 11 |
Fachzeitschrift | Journal of Physical Chemistry B |
Jahrgang | 112 |
Ausgabenummer | 26 |
Publikationsstatus | Veröffentlicht - 3 Juli 2008 |
Peer-Review-Status | Ja |
Externe IDs
PubMed | 18543986 |
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Scopus | 47749098856 |
Schlagworte
Schlagwörter
- Density-functional theory, Electron-transfer, Long-range, Nucleic-acid, Scc-dftb, Duplex dna, Transport, Mechanism, Migration, Sensitivity