Chemical Physics Letters, Vol.542, 123-127, 2012
Electronic specific heat of an alpha(3)-helical polypeptide and its biochemical variants
We perform a theoretical study of the temperature dependent electronic specific heat at constant volume C-V(T) for a fibrous alpha(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 alpha(3)-helical polypeptide, namely those with (5Q alpha(3) variant, mutation Ala5Gln) and without (7Q alpha(3) variant, mutation Ala7Gln) fibrous assemblies. The energy spectra are calculated using a two-dimensional Schrodinger 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. (C) 2012 Elsevier B. V. All rights reserved.