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用密度泛函理论B3LYP方法,以环丙四肽的冠型构象(冠丙四肽)为模型基础,对氟、氯、溴等卤离子与其结合形式进行了几何构型优化、能量计算、Mulliken布局数分析等理论研究。结果表明冠丙四肽的构型在与卤离子结合前后几乎没有改变,结合过程中电子由卤离子移向冠肽,氟离子与冠型环丙四肽的结合作用明显优于氯离子和溴离子,卤离子的最佳结合位均略微偏离于模型中心轴线,此时氟、氯、溴离子距冠丙四肽中心的距离依次为0.084 nm、0.210 nm和0.200 nm。
Based on the B3LYP method of density functional theory (DFT-B3LYP) and the crown conformation (crown-tetrapeptide) of cyclopropane tetrapeptide, the geometrical configuration optimization and energy calculation of halide ion and its combination of fluorine, chlorine and bromine were performed. Mulliken Layout number analysis and other theoretical research. The results showed that the configuration of crown-tetrapeptide almost unchanged before and after binding to the halide ion. During the binding process, the electrons migrated from the halide ion to the crown peptide. The binding of fluoride ion to crown-shaped cyclopropane tetrapeptide was significantly better than that of chloride ion and bromine The optimal binding sites for ions and halides slightly deviate from the central axis of the model. The distances of fluorine, chlorine and bromine ions from the center of CTP were 0.084 nm, 0.210 nm and 0.200 nm, respectively.