Skip to content.


search  |  internal  |  deutsch
Personal tools
TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

For a complete list, check out Google Scholar.

prev/next pubs | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996



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

P. B. Woiczikowski, T. Kubar, R. Gutierrez, G. Cuniberti, M. Elstner

Journal of Chemical Physics, 133, 035103 (2010)

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.

online .pdf paper (for personal use only)online .pdf paper (for personal use only)
doi absolute link10.1063/1.3460132
online abstract at the publisher site
publisher site
online abstractarXiv preprint: 1010.5199
export BibTeX citation (txt file)
export EndNote citation (ris file)

prev/next 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996


last modified: 2018.01.22 Mo
author: webadmin

Prof. Dr. Gianaurelio Cuniberti
Ms Sylvi Katzarow
phone: +49 (0)351 463-31420
fax: +49 (0)351 463-31422
postal address:
Institute for Materials Science
TU Dresden
01062 Dresden, Germany
visitors and courier address:
HAL building
TU Dresden
Hallwachsstr. 3
01069 Dresden, Germany
Max Bergmann Center
TU Dresden
Budapester Str. 27
01069 Dresden, Germany