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Lattice dynamics and specific heat of α‐helical poly(L‐alanine)
dc.contributor.authorDatye, Vandana K.en_US
dc.contributor.authorKrimm, Samuelen_US
dc.date.accessioned2010-05-06T21:17:56Z
dc.date.available2010-05-06T21:17:56Z
dc.date.issued1986-06-15en_US
dc.identifier.citationDatye, Vandana K.; Krimm, S. (1986). "Lattice dynamics and specific heat of α‐helical poly(L‐alanine)." The Journal of Chemical Physics 84(12): 6989-6996. <http://hdl.handle.net/2027.42/69884>en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/69884
dc.description.abstractWe 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.en_US
dc.format.extent3102 bytes
dc.format.extent573035 bytes
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dc.format.mimetypeapplication/pdf
dc.publisherThe American Institute of Physicsen_US
dc.rights© The American Institute of Physicsen_US
dc.titleLattice dynamics and specific heat of α‐helical poly(L‐alanine)en_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumBiophysics Research Division, University of Michigan, Ann Arbor, Michigan 48109en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/69884/2/JCPSA6-84-12-6989-1.pdf
dc.identifier.doi10.1063/1.450620en_US
dc.identifier.sourceThe Journal of Chemical Physicsen_US
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dc.owningcollnamePhysics, Department of


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