Charge transport through bio-molecular wires in a solvent: Bridging molecular dynamics and model Hamiltonian approaches

Abstract

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.

References in corpus (7)

• Electronic Transport in DNA
• Quantum transport through a DNA wire in a dissipative environment
• Dissipative Effects in the Electronic Transport through DNA Molecular Wires
• Charge transport in poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA polymers
• Non-equilibrium polaron hopping transport through DNA
• Influence of vibrational modes on the electronic properties of DNA
• Quantum Diffusion in Polaron Model of poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA polymers

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• Quantum Propagation of Electronic Excitations in Macromolecules: A Computationally Efficient Multi-Scale Approach
• Topological effects of charge transfer in telomere G-quadruplex: Mechanism on telomerase activation and inhibition
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