Crystal orbitals, Hartree-Fock periodic polymers

Hartree-Fock Crystal-Orbital Theory of Periodic Polymers... 

Owing to the central role of DNA in biochemistry and biophysics, the computation of the electronic structure of periodic polymers constructed from nucleotide bases, base pairs, and nucleotides by applying the ab initio Hartree-Fock crystal-orbital method has attracted much... 

Due to the central role of DNA and proteins in biochemistry and biophysics the computation of the electronic structure of periodic polymers built from nucleotide bases, base pairs, nucleotides and amino acids, respectively, had been of high interest since about twenty years. Early calculations of the band structure of DNA related periodic polymers have been performed with the crystal orbital (CO) method on the basis of different semiempirical levels (1). Recently the results of ab initio Hartree-Fock CO (2, 3) band structure calculations for the four nucleotide base stacks (4-6), the two Watson-Crick base pair stacks (6), the sugar-phosphate chain (4,5) and the three nucleotides cytidine (4,5), adenylic acid and th3nnidine (6) have been reported. These computations represent a significant progress but the following improvements are required for a more accurate description of the electronic structure of real DNA and its transport properties ... 

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