Electronic structure of proteins and DNA: solid-state aspects.
The generalization of the Hartree-Fock method to periodic systems (polymers or crystals) using a linear combination of atomic orbitals (LCAO) makes it possible to calculate ab initio self-consistent-field LCAO band structures of periodic protein and DNA models. The results obtained for polyglycine, polyalanine, and for the mixed poly(Gly-Ala) periodic chain, as well as for the four homopolynucleotides, are presented. The correction of these band structures for excitonic effects (in the excited state) and for long-range correlation effects is shown also. Furthermore, it is outlined how the short-range correlation in insulator biopolymers and correlation effects in proteins with a partially filled valence band (for instance, due to charge transfer) can be calculated. The Coherent Potential Approximation is outlined and its possible application to aperiodic proteins and DNA is pointed out. Finally the effect of an electron acceptor on proteins or of a chemical carcinogen bound to DNA is discussed as a local perturbation of the band structures of these systems on the basis of the self-consistent resolvent method.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004247:DNA; D004563:Electrochemistry; D004583:Electrons; D008956:Models, Chemical; D011506:Proteins; D013816:Thermodynamics
D011506:Proteins; D004247:DNA