Premium
Modeling of real 20‐component protein chains: Determination of the electronic density of states of aperiodic seven‐component polypeptide chains containing strongly different amino acid residues
Author(s) -
Bakhshi A. K.,
Otto P.,
Liegener C.M.,
Rehm E.,
Ladik J.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380407
Subject(s) - aperiodic graph , chemistry , chain (unit) , component (thermodynamics) , asparagine , amino acid , glycine , histidine , block (permutation group theory) , crystallography , thermodynamics , physics , quantum mechanics , mathematics , biochemistry , combinatorics , geometry
To model a real 20‐component protein chain, the results of the electronic density of states ( DOS ) of seven‐component periodic and aperiodic polypeptide chains calculated on the basis of ab initio matrix block negative factor counting method are presented. The seven amino acid residues taken into account are rather different: glycine, serine, cysteine, asparagine, histidine, aspartic acid, and tryptophane. In the case of aperiodic chains, the energy states are found to be distributed over a much wider range of energy than in the corresponding periodic chains. In the intrinsic state, both periodic and aperiodic polypeptide chains are predicted to be insulators. The effect of the block copolymerization on the DOS distribution and the band gap values of both periodic and aperiodic polypeptide chains has been also investigated. Finally, the methods to calculate from the DOS curves hopping conductivities and the possibilities to compare them with experiment are outlined.