Calculation of the band structure of polyguanilic acid in the presence of water and Na+ ions

J. Ladik, A. Bende, F. Bogár

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Using the Hartree-Fock crystal orbital method with a combined symmetry (helix) operation, the band structure of polyguanilic acid was calculated in the presence of water and Na+ ions. The water structure was optimized with the help of molecular mechanics.The obtained band structure shows that both the valence and conduction bands are purely guanine type. The three impurity bands in the 10.66 eV large gap are close to the conduction band and therefore cannot play any role in the assumed hole conduction of the system. Namely, according to detailed x-ray diffraction investigations of the nucleosomes in chromatin, there are possibilities of charge transfer from the negative sites of DNA to the positive ones in histones. Therefore most probably there is a hole conduction in DNA and an electronic one in the histone proteins.

Original languageEnglish
Article number055102
JournalThe Journal of Chemical Physics
Volume127
Issue number5
DOIs
Publication statusPublished - 2007

Fingerprint

Conduction bands
Band structure
Histones
Ions
acids
Molecular mechanics
Acids
Water
Nucleosomes
DNA
Guanine
Crystal symmetry
Valence bands
water
Chromatin
Charge transfer
conduction bands
ions
deoxyribonucleic acid
Diffraction

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Calculation of the band structure of polyguanilic acid in the presence of water and Na+ ions. / Ladik, J.; Bende, A.; Bogár, F.

In: The Journal of Chemical Physics, Vol. 127, No. 5, 055102, 2007.

Research output: Contribution to journalArticle

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