分子模拟在生物化学中的应用实例

分子模拟是一种描述和模拟分子和分子体系运动状态和性质的方法.随着电子计算机技术的飞速发展,分子模拟进入了一个前所未有的新时代.在此之前,人们只能通过机械模型和纸笔计算进行简单的分子模拟,现在通过利用电子计算机人们可以做更为复杂、更为全面的分子模拟.本文通过两个实例来简单阐述了分子模拟在生物化学中的应用.一则是通过模拟膦酰基氧化腈和丙乙腈的1,3偶极环加成反应过程,用密度泛函理论方法在B3LYP/6-31G(d,p)水平上解释了得到2∶1的加成产物的现象,来解释1,3偶极环加成反应得到2:1加成产物的现象.一则是通过结构生物信息学的方法建立H5N1高致病性禽流感病毒蛋白的三维结构,模拟其与一些药物分子的相互作用,研究H5N1的活性中心.

Examples of applying molecular modeling on chemistry and biology problems

Molecular modeling is concerned with ways to mimic the behavior and properties of molecules and molecular systems.As the development of the computer techniques,the molecular modeling has come into a span-new era.Before the first computers were constructed,people have to perform the molecular modeling studies using mechanical models or a pencil,paper and hand calculations.Now,one can carry out more complicated and more comprehensive molecular modeling studies using computers.In our paper,we use two examples to show the applications of molecular modeling on chemistry and biology investigations.One is simulating the 1,3-dipolar cycloaddition reactions of phosphonyl nitrile oxides with acrylonitrile to explain how the 2:1 cycloaddition product is produced.The other is using structural bioinformatics to model the three-dimensional structures of the highly pathogenic H5N1 influenza virus,and investigating structure-activity relationship between neuraminidase and its inhibitors.