摘要
利用计算机模拟,分别以咕啉-咪唑(Corrin-Im)和咕啉-组氨酸(Corrin-His)配合物为研究对象,采用分子力学MM2、MM+,以及半经验量子化学ZINDO/1,考察两种配合物在分子构型、分子轨道、分子能量,以及轴向配体效应方面所存在的差别,以探讨组氨酸对咕啉分子的共价修饰,在配合物的结构、性质及功能方面所产生的影响。文章对于设计与构建人工咕啉配合物,以及这些功能配合物的应用,会有一定的指导意义。
The complex of corrin-imidazole （Corrin-Im） and corrin-histidine （Corrin-His） were studied through molecular simulations using molecular mechanics MM2, MM ＋ and semi-empirical ZINDO/1. The differences between these two complexes in molecular geometry, molecular orbital, molecular energy and the axial coordination effects were investigated, and as a result, the influences of covalent modification of corrin with amino acid histidine on the structure-property-function were discussed. The current research could thus provide useful information for design and construction of artificial corrin complex, and also for its application.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第8期1095-1098,共4页
Computers and Applied Chemistry
关键词
分子力学
半经验量子力学
咕啉
氨基酸
修饰
molecular mechanism, semi-empirical quantum-mechanics, corrin, amino acid, modification
