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The electrical conduction properties of G4-DNA are investigated using ahybrid approach, which combines electronic structure calculations, moleculardynamics (MD) simulations, and the formulation of an effective tight-bindingmodel Hamiltonian. Charge transport is studied by computing transmissionfunctions along the MD trajectories. Though G4-DNA is structurally more stablethan double-stranded DNA (dsDNA), our results strongly suggest that thepotential improvement of the electrical transport properties in the former isnot necessarily related to an increased stability, but rather to the fact thatG4 is able to explore in its conformational space a larger number ofcharge-transfer active conformations. This in turn is a result of thenon-negligible interstrand matrix elements, which allow for additional chargetransport pathways. The higher structural stability of G4 can however play animportant role once the molecules are contacted by electrodes. In this case, G4may experience weaker structural distortions than dsDNA and thus preserve to ahigher degree its conduction properties.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Structural stability versus conformational sampling in biomolecular  systems: Why is the charge transfer efficiency in G4-DNA better than in  double-stranded DNA?