Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding : density functional and ONIOM study and principal component analysis by Treesuwan, Witcha, Hirao, Hajime, Morokuma, Keiji, Hannongbua, Supa

“…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 helices (7TMHs) of rhodopsin] were calculated using density functional theory [B3LYP/6-311++G(d,p)] and ONIOM [B3LYP/6-311++G(d,p):PM3] methods. It was found that acetaldehyde (“acid” category) binds strongly in the large cavity inside the receptor, whereas 2-ethyl-3-methylpyrazine (“roasted”) binds weakly. …”
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