Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
84 (1986), S. 6989-6996
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We have calculated the phonon dispersion relation in α-poly(L-alanine) with all atoms in the chemical repeat explicitly included and using a recently refined force field for the polypeptide chain. The phonon density of states shows very good agreement with the inelastic neutron scattering data for this polypeptide. The specific heat for T〈150 K yields better agreement with experiment than did earlier calculations. At higher temperatures the discrepancy with experiment remains. We present a simple model calculation which suggests that the source of this discrepancy may lie in the anharmonicity of the methyl torsion mode.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450620
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