On the electronic structure and conduction properties of aperiodic DNA and proteins. I. Strategy and methods of investigations

Abstract

The possibilites for applying the ab initio matrix block negative factor counting technique (NFC) for non-periodic nucleotide base stacks and for 4- and 5-component aperiodic model proteins are described. It is outlined how also correlation effects could be taken into account in an approximate way. After a brief summary of the basic equations of the NFC method the inverse iteration technique to study the Anderson localization of the wavefunctions belonging to the different energy levels is shortly reviewed. Also the calculation of hopping probabilities between different localization sites is sketched. Finally, the possibilites are outlined for the experiment verification of hopping conduction in proteins and (in a minor extent) in DNA, assuming the generation of free charge carriers in them through charge transfer.