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

The Journal of Chemical Physics
P Benjamin WoiczikowskiMarcus Elstner

Abstract

The electrical conduction properties of G4-DNA are investigated using a hybrid approach, which combines electronic structure calculations, molecular dynamics (MD) simulations, and the formulation of an effective tight-binding model Hamiltonian. Charge transport is studied by computing transmission functions along the MD trajectories. Though G4-DNA is structurally more stable than double-stranded DNA (dsDNA), our results strongly suggest that the potential improvement of the electrical transport properties in the former is not necessarily related to an increased stability, but rather to the fact that G4 is able to explore in its conformational space a larger number of charge-transfer active conformations. This in turn is a result of the non-negligible interstrand matrix elements, which allow for additional charge transport pathways. The higher structural stability of G4 can however play an important role once the molecules are contacted by electrodes. In this case, G4 may experience weaker structural distortions than dsDNA and thus preserve to a higher degree its conduction properties.

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Citations

Jul 26, 2013·Journal of the Royal Society, Interface·Tomáš Kubař, Marcus Elstner
Oct 27, 2014·Nature Nanotechnology·Gideon I LivshitsDanny Porath
Apr 8, 2014·Journal of Chemical Theory and Computation·Marta RosaRosa Di Felice
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Jul 29, 2011·The Journal of Physical Chemistry. B·Paul Benjamin WoiczikowskiMarcus Elstner
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Oct 8, 2013·Journal of Chemical Theory and Computation·Marta RosaRosa Di Felice
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