A simple model for the band structure and D.C. conductivity of an infinite C=O⋯ H-N chain perpendicular to the protein backbone

Attila Bende, F. Bogár, János Ladik

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The1 Hartree-Fock crystal orbital (CO) method in its linear combination of atomic orbitais form was applied to determine the band, structure of histone proteins taking 0.041e charge transfer per nucleotide base from the PO4 - groups of poly(guanilic acid) to the arginine, and lysine side chains in histones (see text). Assuming that there are infinite COs, perpendicular to the main chain, formed by the amide groups of one segment of the protein chain bound together by H-bonds with the C=O groups of another segment of the chain, we have calculated the band structure. From this, we have determined the mobility using the deformation potential approximation. Multiplying this with the mobile electron concentration due to the charge transfer between the PO4 - groups of DNA and the positive side chains in histones, we have obtained for the direct current (D.C.) electron conductivity σfib = 1.07 × 10-9 Ω-1 cm for a single fiber and after division by the cross-section of 9.10 × 10-16 cm2, σspec = 1.18 × 106 Ω-1 cm-1 for the specific conductivity.

Original languageEnglish
Pages (from-to)612-617
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number3
DOIs
Publication statusPublished - 2009

Fingerprint

Band structure
Histones
direct current
proteins
conductivity
Charge transfer
Proteins
Electrons
Amides
Lysine
charge transfer
Arginine
Nucleotides
lysine
nucleotides
Crystals
Acids
Fibers
DNA
amides

Keywords

  • Charge transfer between DNA and histones
  • D.C. conductivity of the C=O-H-N crystal orbitais
  • Electric currents in DNA and proteins
  • HF band structure of a C=O-H-N chain
  • Probable mechanism of the initiation of cancer

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Cite this

A simple model for the band structure and D.C. conductivity of an infinite C=O⋯ H-N chain perpendicular to the protein backbone. / Bende, Attila; Bogár, F.; Ladik, János.

In: International Journal of Quantum Chemistry, Vol. 109, No. 3, 2009, p. 612-617.

Research output: Contribution to journalArticle

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