Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2009-10-02
Physics
Condensed Matter
Soft Condensed Matter
Scientific paper
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure calculations and classical molecular dynamics simulations with a model Hamiltonian approach. Based on a fragment orbital description, the DNA electronic structure can be coarse-grained in a very efficient way. The influence of dynamical fluctuations arising either from the solvent fluctuations or from base-pair vibrational modes can be taken into account in a straightforward way through time series of the effective DNA electronic parameters, evaluated at snapshots along the MD trajectory. We show that charge transport can be promoted through the coupling to solvent fluctuations, which gate the onsite energies along the DNA wire.
Caetano R.
Cuniberti Gianaurelio
Elstner Marcus
Gutierrez Raul
Kubar Tomáš
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