Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: Density functional and ONIOM study and principal component analysis

Journal of Molecular Modeling

Volumn 18, Issue 5, 2012, Pages 2227-2240

  Treesuwan, Witcha ^a   Hirao, Hajime ^b,c   Morokuma, Keiji ^b   Hannongbua, Supa ^a  

^a KASETSART UNIVERSITY   (Thailand)

^b KYOTO UNIVERSITY   (Japan)

^c Nanyang Technological University   (Singapore)

Author keywords

Binding energy; Molecular vibration; Odorant category; Principal component analysis; Quantum chemical calculation

Indexed keywords

2 ETHYL 3 METHYLPYRAZINE; ACETALDEHYDE; AMINO ACID; PYRAZINE DERIVATIVE; RECEPTOR PROTEIN; UNCLASSIFIED DRUG; VOLATILE AGENT;

ARTICLE; BINDING SITE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; MATHEMATICAL ANALYSIS; ODOR; ONIOM METHOD; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; PROTEIN BINDING; QUANTUM CHEMISTRY; RECEPTOR BINDING; VIBRATION;

ACETALDEHYDE; BINDING SITES; BREAD; COMPUTER SIMULATION; GASES; MODELS, CHEMICAL; ODORS; PRINCIPAL COMPONENT ANALYSIS; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; PYRAZINES; QUANTUM THEORY; RHODOPSIN; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; THERMODYNAMICS; VIBRATION; VOLATILIZATION;

EID: 84861227544     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1227-9     Document Type: Article

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