Using the HF + MP2 methods with full geometry optimizations the charge transfer (CT) from the PO4- groups of DNA to the arginine or lysine side chains of the proteins forming the nuclohistone cores were calculated. (X-ray investigation shows that in the nucleohistone core there are eight histones which are wrapped around by a DNA superhelix). We have found 0.21e and 0.26e CT, respectively. Knowing the structure of nucleohistones one can estimate a charge transfer at every fourth base pair. Taking as average 0.10e CT (there are also other attractive interactions) one can compute the concentrations of holes in DNA. From these one can obtain the dc conductivity for polyguanilic acid (the mobilities are known).
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry