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Journal of Chemical Physics / Volume 134 / Issue 20 / ARTICLES / Biological Molecules, Biopolymers, and Biological Systems

J. Chem. Phys. 134, 205102 (2011); http://dx.doi.org/10.1063/1.3593272 (12 pages)

Combined effects of metal complexation and size expansion in the electronic structure of DNA base pairs

Giorgia Brancolini and Rosa Di Felice

Centro S3, CNR Istituto Nanoscienze, Via Campi 213/A, 41125 Modena, Italy

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(Received 19 January 2011; accepted 3 May 2011; published online 24 May 2011)

Novel DNA derivatives have been recently investigated in the pursuit of modified DNA duplexes to tune the electronic structure of DNA-based assemblies for nanotechnology applications. Size-expanded DNAs (e.g., xDNA) and metalated DNAs (M-DNA) may enhance stacking interactions and induce metallic conductivity, respectively. Here we explore possible ways of tailoring the DNA electronic structure by combining the aromatic size expansion with the metal-doping. We select the salient structures from our recent study on natural DNA pairs complexed with transition metal ions and consider the equivalent model configurations for xDNA pairs. We present the results of density functional theory electronic structure calculations of the metalated expanded base-pairs with various localized basis sets and exchange-correlation functionals. Implicit solvent and coordination water molecules are also included. Our results indicate that the effect of base expansion is largest in Ag-xGC complexes, while Cu-xGC complexes are the most promising candidates for nanowires with enhanced electron transfer and also for on-purpose modification of the DNA double-helix for signal detection.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL DETAILS
  3. RESULTS AND DISCUSSION
    1. Structure and stability
      1. Dihedral angle and metal-base distances: Changes with respect to M-GC
      2. H-bonding: Changes with respect to xGC
    2. Electronic structure: Charge shifts, electron energy levels, and wave functions
      1. Effects of the metal addition and of the aromatic expansion
      2. Solvation effects
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

charge exchange, copper compounds, density functional theory, DNA, localised states, molecular biophysics, molecular configurations, molecular electronic states, silver compounds

PACS

  • 87.15.B-

    Structure of biomolecules

  • 87.15.A-

    Theory, modeling, and computer simulation

  • 36.20.Kd

    Electronic structure and spectra

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3593272

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    D. Porath, G. Cuniberti, and R. Di Felice, Top. Curr. Chem. 237, 183 (2004)JCPSA6000098000007005648000001.

    S. S. Alexandre, J. M. Soler, L. Seijo, and F. Zamora, Phys. Rev. B 73, 205112 (2006).

    S. S. Mallajosyula and S. K. Pati, Phys. Rev. Lett. 98, 136601 (2007).


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