应用ABEEMσπ/MM方法计算小分子肽的总能量  

Calculation of the oligopeptide molecular energies in terms of ABEEMσπ/MM method

作　　者：杨忠志[1] 赵洪伟[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）》2011年第3期325-329,共5页Journal of Liaoning Normal University:Natural Science Edition

基　　金：国家自然科学基金项目(20873055;21073080);辽宁省教育厅创新团队项目(2009T057)

摘　　要：把分子力场（MM）和原子-键电负性均衡方法（ABEEMσπ）协调融合在一起,采用ABEEMσπ/MM方法的分子能量计算方法,选取直链烷烃（n=1~10）、丙酮、丁酮、3-戊酮、N-甲基乙酰胺（NMA）、丙氨酸二肽和若干种氨基酸作为模型分子,计算模型分子能量,从而得到不同类型原子价态能量参数.应用这些原子价态能量参数,计算小分子肽的能量.把所得结果与从头算（MP2/6-311＋＋G（d,p））方法计算的结果相比,得出小分子肽能量的绝对偏差小于9.000 0 kcal/mol,相对偏差小于19.000 0×10-6,且均方根偏差3.450 0 kcal/mol,相对均方根偏差6.919 0×10-6.以上结果表明,ABEEMσπ/MM方法计算的分子能量结果与从头算（MP2/6-311＋＋G（d,p））方法计算的结果具有较好的一致性,此外,用ABEEMσπ/MM方法计算分子能量要远远快于从头算（MP2/6-311＋＋G（d,p））方法.Atom-bond Electronegalitivity Equalization Method（ABEEMσπ） and Molecular Mechanics（MM） inosculated together,namely ABEEMσπ/MM.In this paper,the 10 alkanes（CnH2n（n=1~10））,acetone,butone,3-pentone,N-methylacetamide（NMA）,alanine dipeptide and some amino acids were chosen as model molecules.The energy of these model molecules was calculated by the formula which was derived from the ABEEMσπ/MM method.The valence-state energy parameters of different types of atoms of these model molecules had been calibrated to fit the ab initio（MP2/6-311＋＋G（d,p）） method energy.Other oligopeptide molecular energies were obtained using these valence-state energy parameters in terms of ABEEMσπ/MM method.Compared with the molecular energies calculated by MP2/6-311＋G（d,p） method,the absolute derivation was less than 9.0000 kcal/mol and the relative deviation was less than 19.0000×10-6,the RMSD was 3.4500 kcal/mol and the relative RMSD was 6.9190×10-6.So,their energy results were in accordance with the molecular energies of the ab initio（MP2/6-311＋＋G（d,p）） method,moreover,the energies were obtained much faster by the ABEEMσπ/MM method than the ab initio（MP2/6-311＋＋G（d,p）） method.

关 键 词：ABEEMΣΠ/MM 从头算 小分子肽 分子能量 原子价态能量参数 

分 类 号：O641.121[理学—物理化学]