Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

Charge transport through a short DNA oligomer (Dickerson dodecamer (DD)) in the 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 (MD) 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 the 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 on-site energies along the DNA wire.

Details

Original languageEnglish
Article number023022
Number of pages16
JournalNew Journal of Physics
Volume12
Publication statusPublished - 16 Feb 2010
Peer-reviewedYes

External IDs

WOS 000274749300003
Scopus 77649149702
ORCID /0000-0001-8121-8041/work/142240900

Keywords

Keywords

  • Electron-transfer, Charge-transport, Incoherent motion, Protein dynamics, Hole transfer, Poly(da)-poly(dt), Poly(dg)-poly(dc), Migration, Conformation, Diffusion