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We perform a theoretical study of the temperature dependent electronic specific heat at constant volume C V ( T ) for a fibrous α 3 -helical polypeptide, which has the amino acid sequence (Leu-Glu-Thr-Leu-Ala-Lys-Ala)3, considering only its primary structure. We focus also on two different variants of the α 3 -helical polypeptide, namely those with (5Q α 3 variant, mutation Ala5Gln) and without (7Q α 3 variant, mutation Ala7Gln) fibrous assemblies. The energy spectra are calculated using a two-dimensional Schrödinger equation within a tight-binding approximation in which the isolated amino acid vertical ionization energy and the hopping terms are found using density functional theory computations.
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| Authors: | G.A. Mendes, E.L. Albuquerque, U.L. Fulco, L.M. Bezerril, E.W.S. Caetano, V.N. Freire | |
| Journal: | Chemical Physics Letters | |
| Year: | 2012 | |
| DOI: | 10.1016/j.cplett.2012.06.015 | |
| Publication date: | 18-06-2012 |
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