Direct calculations of vibrational absorption and circular dichroism spectra of alanine dipeptide analog in water: Quantum mechanical/molecular mechanical molecular dynamics simulations

Journal of Chemical Physics

Volumn 131, Issue 13, 2009, Pages

  Yang, Seongeun ^a   Cho, Minhaeng ^a  

^a Korea University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DIPEPTIDES; AMIDE I; AMIDE MODES; ATOMIC PARTIAL CHARGES; BASIS SETS; CIRCULAR DICHROISM SPECTRA; COIL CONFORMATIONS; CONDENSED PHASIS; DIRECT CALCULATION; EXPERIMENTAL SPECTRA; FOURIER; HARTREE-FOCK LEVELS; HELICAL POLYPEPTIDES; HIGH FREQUENCY; MAGNETIC DIPOLE MOMENT; MOLECULAR DYNAMICS SIMULATIONS; PARTIAL CHARGES; POLYPROLINE; POLYPROLINE II; POPULATION ANALYSIS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; RELATIVE INTENSITY; SAMPLING EFFICIENCY; SIGN PATTERNS; SPECTRAL FEATURE; SPECTRAL PROFILE; TIME CORRELATION FUNCTIONS; VIBRATIONAL ABSORPTION; VIBRATIONAL CIRCULAR DICHROISM SPECTRUM;

AMIDES; AMINES; DICHROISM; FREQUENCY BANDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR ORBITALS; PEPTIDES; TRAJECTORIES; VIBRATIONS (MECHANICAL);

WATER ABSORPTION;

ALANYLALANINE; DIPEPTIDE; PEPTIDE; POLYPROLINE; PROTEIN; WATER;

ABSORPTION; ARTICLE; CHEMISTRY; CIRCULAR DICHROISM; INFRARED SPECTROPHOTOMETRY; MOLECULAR DYNAMICS; QUANTUM THEORY; VIBRATION;

ABSORPTION; CIRCULAR DICHROISM; DIPEPTIDES; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEINS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; VIBRATION; WATER;

EID: 70350451569     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3243078     Document Type: Article

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