金属配合物与核酸作用机理的理论计算

Theoretical calculation of the interaction mechanism between metal complexes and nucleic acids

通过计算机模拟金属配合物与核酸作用机理,对其理论模型能量计算和结构优化。在不同的化学环境条件下得到不同的实验模拟结果,对真实的化学反应过程有重要的指导意义和参考意义。通过Gaussian03,Gauss View等软件的结合应用,分别应用于优化计算和理论建模,熟悉了对化学软件操作应用。

Through computer simulation of the interaction mechanism between metal complexes and nucleic acids,the theoretical model energy calculation and structure optimization were carried out,and different experimental simulation results were obtained under different chemical conditions,which has important guiding significance and reference significance for the real chemical reaction process.In order to help us better understand the process of chemical reaction,the experiments were applied to optimization calculation and theoretical modeling respectively through the combination of software such as Gauss 03 and Gauss View.We are familiar with the application of chemical software operation.