Charge transport through bio-molecular wires in a solvent: Bridging molecular dynamics and model Hamiltonian approaches
Physical Review Letters 102, 208102 (2009).
R. Gutiérrez, R. A. Caetano, B. P. Woiczikowski, T. Kubar, M. Elstner, and G. Cuniberti.
Journal DOI: https://doi.org/10.1103/PhysRevLett.102.208102

We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a solvent. The core of our approach consists in a mapping of the bio-molecular electronic structure, as obtained f rom density-functional based tight-binding calculations of molecular structures along MD trajectories, onto a low di mensional model Hamiltonian including the coupling to a dissipative bosonic environment. The latter encodes fluctuat ion effects arising from the solvent and from the molecular conformational dynamics. We apply this approach to the c ase 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.


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©10.1103/PhysRevLett.102.208102
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Charge transport through bio-molecular wires in a solvent: Bridging molecular dynamics and model Hamiltonian approaches
Physical Review Letters 102, 208102 (2009).
R. Gutiérrez, R. A. Caetano, B. P. Woiczikowski, T. Kubar, M. Elstner, and G. Cuniberti.
Journal DOI: https://doi.org/10.1103/PhysRevLett.102.208102

We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a solvent. The core of our approach consists in a mapping of the bio-molecular electronic structure, as obtained f rom density-functional based tight-binding calculations of molecular structures along MD trajectories, onto a low di mensional model Hamiltonian including the coupling to a dissipative bosonic environment. The latter encodes fluctuat ion effects arising from the solvent and from the molecular conformational dynamics. We apply this approach to the c ase 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.


Cover
©10.1103/PhysRevLett.102.208102
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Involved Scientists