量子化学在分子生物学中的应用.PDFVIP

西北大学学报(自然科学网络版) 2014 年 1 月，第 12 卷，第 1 期 Science Journal of Northwest University Online Jan. 2014，Vol . 12，No.1 量子化学在分子生物学中的应用 翟高红 1，张禹泽 1，赵稳操 2 （1．合成与天然功能分子化学教育部重点实验室 / 西北大学化学与材料科学学院 / 陕西省物理无机化学重点 实验室，西安，710069；2．西北大学 生命科学学院，西安，710069） 摘 要：简要介绍了常用的量子化学模拟相关理论方法，并在近10年间文献的基础上，系统分析 总结了近年来量子化学在分子生物学领域的应用及研究进展，并做了评价和展望。量子化学将会 从多方面为分子生物学提供便利，推动其发展。 关 键 词：量子化学，分子生物学，分子模拟，核酸，蛋白质，酶 中图分类号：O641.12 文献标识码：A 文章编号：1000-274X(2014)0549-09 Applications of quantum chemistry in molecular biology ZHAI Gao-hong1, ZHANG Yu-ze1, ZHAO Wen-cao2 （1Key Laboratory of Synthetic and Natural Functional Molecular Chemistry of Ministry of Education, College of Chemistry Materials Science, Northwest University , Shaanxi Key Laboratory of Phsico-Inorganic Chemistry, Xi’an 710069, P.R.China; 2College of Life Sciences, Northwest University, Xian, 710069, P.R.China） Abstract：The interaction mechanism of bioactive molecules, such as nucleic acids and proteins, is one of the main research focuses in molecular biology. With the deepening in interdisciplinarity, there is broad application prospect of their theoretical simulation with quantum chemistry. In this paper, the involved theoretical methods of quantum chemistry are introduced briefly. On the basis of literature during the past ten years, the research progress of quantum chemistry in molecular biology was summarized systemically and the prospects for its applications were discussed. Quantum chemistry will provide various simulation advantages and promote the development of molecular biology. Key words：Quantum Chemistry, Molecular Biology, molecular simulation, nucleic acid, protein, enzyme 量子化学方法以计算机模拟为途径，在原子、分子水平上研究物质微观结构以及结构与性能之间的本 质关系，是化学及相关学科解释和预测分子结构性质和详细反应机理的重