Charge Transport through Biomolecular Wires in a Solvent: Bridging Molecular Dynamics and Model Hamiltonian Approaches
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
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
Original language | English |
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Article number | 208102 |
Number of pages | 4 |
Journal | Physical review letters |
Volume | 102 |
Issue number | 20 |
Publication status | Published - 22 May 2009 |
Peer-reviewed | Yes |
External IDs
Scopus | 66049155393 |
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WOS | 000266309000070 |
PubMed | 19519078 |
ORCID | /0000-0001-8121-8041/work/166324460 |
Keywords
Keywords
- Single dna-molecules, Tight-binding method, Hole transfer, Electrical-transport, Migration, Poly(da)-poly(dt), Poly(dg)-poly(dc), Fluctuations, Simulations, Environment