A simple model for the band structure and D.C. conductivity of an infinite CO···HN chain perpendicular to the protein backbone

Abstract

AbstractThe1 Hartree–Fock crystal orbital (CO) method in its linear combination of atomic orbitals form was applied to determine the band structure of histone proteins taking 0.041e charge transfer per nucleotide base from the PO 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 PO 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. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009