Phonon spectra and thermodynamic properties of the infinite polyalanine α helix: A density-functional-theory-based harmonic vibrational analysis

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 71, Issue 3, 2005, Pages

  Ismer, Lars ^a   Ireta, Joel ^a   Boeck, Sixten ^a,b   Neugebauer, Jörg ^a,b  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY IN THE GENERALIZED GRADIENT APPROXIMATION; DFT-GGA; HARMONIC VIBRATIONAL ANALYSIS; VIBRATIONAL SPECTRUM;

APPROXIMATION THEORY; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; PROTEINS; RAMAN SPECTROSCOPY; THERMODYNAMIC PROPERTIES;

PHONONS;

PEPTIDE; POLYALANINE; PROTEIN;

CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; MOTION; PROTEIN CONFORMATION; PROTEIN SECONDARY STRUCTURE; THERMODYNAMICS; VIBRATION;

COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOTION; PEPTIDES; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; PROTEINS; THERMODYNAMICS; VIBRATION;

EID: 41349102921     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.71.031911     Document Type: Article

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