title: Effect of GC base pairs on charge transfer through DNA hairpins: the importance of electrostatic interactions.
abstract: DNA hairpins in which an electron donor and an electron acceptor are attached to the ends are excellent model systems for the study of charge transfer in weakly coupled pi-stacked systems. In this communication we report on a computational study of the effect of the base pair sequence in these DNA hairpins on the kinetics of charge transfer. We show that the rate of charge transfer strongly depends on the actual position of a GC base pair in a sequence that otherwise only contains AT base pairs. This can be explained by evaluating the energy landscape through which the charge travels. It is shown that including the electrostatic interaction between electron and hole can explain the experimentally observed dependence on the position of the GC in the DNA. We conclude that electrostatic interactions are important to consider when explaining the charge transfer kinetics in GC containing DNA sequences.
authors.affiliation: Section Opto-electronic Materials, Department of Chemical Engineering, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands. f.c.grozema@tudelft.nl
authors.forename: Ferdinand C
authors.initials: FC
authors.lastname: Grozema
authors.forename: Stefano
authors.initials: S
authors.lastname: Tonzani
authors.forename: Yuri A
authors.initials: YA
authors.lastname: Berlin
authors.forename: George C
authors.initials: GC
authors.lastname: Schatz
authors.forename: Laurens D A
authors.initials: LD
authors.lastname: Siebbeles
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
mesh_terms: D020029:Base Pairing; D001483:Base Sequence; D003596:Cytosine / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry*; D007700:Kinetics; D009690:Nucleic Acid Conformation; D055672:Static Electricity; D013267:Stilbenes / Q000737:chemistry; D013329:Structure-Activity Relationship
chemical_list: D013267:Stilbenes; D006147:Guanine; D003596:Cytosine; D004247:DNA