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|Title:||Investigation of electronic structures of model polypeptide chains using genetic algorithm|
Bakhshi, A K
|Keywords:||Theoretical chemistry;Genetic algorithms;Electronic structures;Polypeptides|
|Abstract:||The applications of genetic algorithm towards the investigation of electronic structures of aperiodic model polypeptide chains, first at the ab initio Hartree-Fock level and subsequently at the quasi particle band structure level are illustrated. The calculations have been performed using Clementi’s basis sets and the effects of both minimal and double zeta basis sets, as well as the effect of change of secondary structure of the polypeptide chains, viz., the -helix and -pleated sheet structures on the band gap values have been studied. The effects of electron correlation and hydration on density of states of model polypeptide chains containing glycine and alanine units have also been investigated. Optimal compositions of the most conducting polypeptide chain returned by genetic algorithm are found to be in good agreement with the results obtained from systematic search.|
|Appears in Collections:||IJC-A Vol.49A(01) [January 2010]|
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