磷脂分子POPE的浮动电荷分子力场  

The fluctuating charge force filed of a phospholipid molecule(POPE)

作　　者：宫利东[1] 赵力傧 田博 杨忠志[1] GONG Lidong;ZHAO Libin;TIAN Bo;YANG Zhongzhi(School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China)

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）》2020年第4期482-488,共7页Journal of Liaoning Normal University:Natural Science Edition

基　　金：国家自然科学基金资助项目(20703022);辽宁省自然科学基金资助项目(20180550163)。

摘　　要：应用量子化学(QM)计算和原子-键电负性均衡浮动电荷分子力场(ABEEMσπ/MM)方法,建立1-棕榈酰-2-油酰基-磷脂酰乙醇胺(POPE)分子的浮动电荷力场.将POPE分子的极性头部分为乙基三甲基铵(ETMA)、乙酸甲酯(MAS)和磷酸二甲酯(DMP)等小分子片段,根据QM计算结果,调节优选ABEEMσπ/MM参数.利用建立的ABEEMσπ/MM势能函数对模型分子进行计算,与QM结果相比,键长、键角、二面角的最大绝对平均偏差(AAD)分别为0.0219 nm、2.39°和2.61°,电荷分布的线性相关系数均在0.97以上.进一步对磷脂分子POPE的结构和电荷分布进行计算,与QM结果对比,得到的键长、键角、二面角参数的AAD分别为0.0001 nm、0.31°和0.34°,RMSD分别为0.83%、0.46%、0.45%,电荷分布的线性相关系数为0.9813.Applying quantum chemistry(QM)and the atom-bond electronegativity equalization fluctuating charge force field(ABEEMσπ/MM),the polarizable potential energy function of 1-palmitoyl-2-oleoyl-phosphatidylethanolamine(POPE)molecule was constructed.The polar head of POPE was divided into fragments of three model functional groups,comprising ethyltrimethylammonium(ETMA),methyl acetate(MAS)and dimethyl phosphate(DMP).Based on the QM results of these model molecules,the charge parameters and force field parameters were optimized and determined.The results of these model molecules from ABEEMσπ/MM are in good agreement with those of QM,and the average absolute deviation(AAD)of the bond length,bond angle,and dihedral angle are 0.0219 nm,2.39°and 2.61°,respectively.The linear correlation coefficient of the charge distribution between ABEEMσπ/MM and QM are all above 0.97.Then the potential function was used to study the structure and charge distribution of POPE.Compared with the QM results,the AAD of bond length,bond angle and dihedral angle are 0.0001 nm,0.31°and 0.34°,respectively,RMSD are 0.83%,0.46%,0.45%,respectively.The linear correlation coefficient of the charge distributions of POPE between ABEEMσπ/MM and QM is 0.9813.

关 键 词：POPE ABEEMΣΠ/MM 可极化力场 浮动电荷模型 电荷分布 

分 类 号：O641.121[理学—物理化学]