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

• Main Authors: Treesuwan, Witcha, Hirao, Hajime, Morokuma, Keiji, Hannongbua, Supa
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Science::Chemistry
• Online Access: https://hdl.handle.net/10356/98106; http://hdl.handle.net/10220/18020
• Institution: Nanyang Technological University

As the mechanism underlying the sense of smell is unclear, different models have been used to rationalize structure–odor relationships. To gain insight into odorant molecules from bread baking, binding energies and vibration spectra in the gas phase and in the protein environment [7-transmembrane he...