HIV-1病毒中NCp7锌指区域和配体的电荷分布研究  

Study on the charge distributions of NCp7 zinc finger domains in HIV-1 virus and ligand

作　　者：赵东霞[1] 马雪[1] 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《辽宁师范大学学报（自然科学版）》2014年第2期204-209,共6页Journal of Liaoning Normal University:Natural Science Edition

基　　金：国家自然科学基金项目(21133005;21073080)

摘　　要：采用B3LYP/6-311++G(d,p)方法,优化了4个锌指蛋白分子和31个模型分子的几何构型,使用HF/STO-3G计算了优化后体系的Mulliken电荷分布.使用线性回归和最小二乘法,拟合确定了ABEEMσπ参数(包括参考电荷,价态电负性和价态硬度).使用ABEEMσπ参数,计算获得了4个锌指蛋白和11个配体的电荷分布.ABEEMσπ方法所计算的电荷分布与从头计算方法的线性相关方程斜率k接近1.000,截距b接近于0.000,线性相关系数R在0.943 4以上.由此可见,ABEEMσπ方法与从头计算方法相比有很好的一致性.验证了笔者所拟合的ABEEMσπ参数是合理的和可转移的,可应用于类似体系的电荷分布的计算.The structures of the four zinc finger proteins and the thirty one ligands were optimized at B3LYP/6-311＋ ＋G（d ,p） level .HF/STO-3G level was used to calculate their Mulliken charge distri-bution .T hen the parameters of ABEEMσπ model （including the reference charge ,valence-state elec-tronegativity ,valence-state hardness） were determined by using linear regression and least squares . Hereafter ,the charge distributions of the four zinc finger proteins and eleven ligands are obtained by using the ABEEMσπparameters .T he slope k of the linear correlation equation of the charge distribu-tion of ABEEMσπ method and ab initio is close to 1 .000 ,the intercept b is close to 0 .000 ,the linear correlation coefficient R is over 0 .9434 .So ,the results which calculated by ABEEMσπ method are in accordance with those by ab initio method .It can be demonstrated that the ABEEMσπparameters are suitable and transferable and can be employed to calculate the charge distributions of the similar sys-tems .

关 键 词：原子-键电负性均衡方法 电荷分布 价态电负性 价态硬度 

分 类 号：O641.121[理学—物理化学]