Molecular Properties在海藻糖分子构象分析中的应用  

Application of Molecular Properties to the conformational analysis of trehalose

作　　者：傅正生[1] 王长青[1] 刘茂栋[1] 陈洁[1] 

机构地区：[1]西北师范大学化学化工学院,甘肃兰州730070

出　　处：《宝鸡文理学院学报（自然科学版）》2005年第2期133-135,共3页Journal of Baoji University of Arts and Sciences(Natural Science Edition)

基　　金：甘肃省教育厅自然科学基金(项目号:011 01);西北师范大学A级重点学科基金

摘　　要：应用Molecular Properties(MP)软件中内置的分子动力学计算功能,对海藻糖分子构象进行了研究,所得到的可能的最优构象的结构参数与文献报道数值基本吻合,表明了利用MP软件研究分子构象的可行性。按照XML 1.0标准编写了海藻糖分子可能的最优构象的CML格式分子结构文件,以便于网上交流和检索。Molecular Properties(MP) can be used for calculation of Molecular Mechanics, Molecular Dynamics and Quantum Mechanics to a series of molecular model. The conformation of trehalose had been studied by calculation of Mol. Dynamics in MP. The parameters of possible optimum structure of trehalose are in good accordance with the experimental data. The software MP1.0 had been proved to be friendly reliably available in practice. An example of Chemical Markup Language(CML) was constructed based on the possible optimum structure of trehalose and makes it easier to exchange and inquire information.

关 键 词：MOLECULAR Properties 海藻糖 分子构象 化学标记语言(CML) 

分 类 号：O641[理学—物理化学]