香兰素
丁香酚
化学
焓
位阻效应
吸附
吉布斯自由能
分子
计算化学
物理化学
热力学
有机化学
立体化学
物理
作者
Ismahene Ben Khemis,Nesrine Mechi,Abdelmottaleb Ben Lamine
标识
DOI:10.1016/j.ijbiomac.2020.09.119
摘要
Steric and energetic characterizations were performed for the adsorption of eugenol (EG), vanillin and ethyl vanillin (EV) onto the mouse eugenol olfactory receptor mOR-EG by using a proposed model expression established by statistical physics methods. We started with a modeling of dose-response curves. The calculated curves fit well the experimental data and the physico-chemical model parameters can be used for the characterization of the interactions between the eugenol, vanillin and ethyl vanillin molecules and the mouse eugenol receptor and the determination of the olfactory band for these three odorant molecules through the determination of the adsorption energy values and the adsorption energy distributions. Furthermore, thermodynamic functions of the odorant adsorption such as the configurational entropy, Gibbs free enthalpy and internal energy were calculated and their negative values indicate that the adsorption process included in the olfaction mechanism was exothermic and spontaneous nature.
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