鱼藤素分子动力学模拟及其构效研究
Molecular Dynamics Simulating on Deguelin and the Research for its Structure and Activity
应用分子力学优化鱼藤素分子构象，经分子动力学、Semi-empirical方法模拟计算鱼藤素分子不同外场下能量变化及电荷分布。模拟结果表明, 鱼藤素在超低温条件下可与水分子形成氢键，室温下不易与水形成氢键。Semi-empirical理论CNDO方法预测结果显示，鱼藤素C环上的羰基易发生亲核反应。
Molecular mechanics geometry optimization was used to optimize the structure of deguelin. And the optimized structure was simulated by Molecular Dynamics and CNDO methods of Semi-empirical. The simulation pays attention to the change of energy in different condition and the distributing of charge in deguelin. As the results were shown, deguelin can form H-bonds with water in super-low temperature but not in room temperature. The C=O of deguelin is easy to be replaced by nucleophilic reactivity.
林燕、杨海花、朱龙峰、吴两相、庞杰、甘纯玑、陈文清、刘德光、管永光
生物科学研究方法、生物科学研究技术生物化学生物物理学
鱼藤素分子动力学模拟结构
deguelin Molecular Dynamics structure
林燕,杨海花,朱龙峰,吴两相,庞杰,甘纯玑,陈文清,刘德光,管永光.鱼藤素分子动力学模拟及其构效研究[EB/OL].(2007-10-15)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/200710-183.点此复制
评论