分子模拟在黑土胡敏酸三维结构模型构建中的应用  

Applications of molecular simulation technology in construction of three-dimensional model about black soil humic acid

作　　者：吕贻忠[1] 郑殷恬[1] 赵楠[1] 

机构地区：[1]中国农业大学资源与环境学院,北京100193

出　　处：《计算机与应用化学》2011年第11期1454-1458,共5页Computers and Applied Chemistry

基　　金：国家自然基金资助项目(40771099);十一.五国家科技支撑课题(2006BAD15B01)

摘　　要：选取吉林省公主岭市黑土胡敏酸为研究对象,使用元素分析,红外光谱分析,^(13)C核磁共振分析3种化学分析手段对胡敏酸样品进行结构解析,利用ChemBioOffice软件搭建了土壤胡敏酸分子二维结构单体,通过将模拟光谱与实际光谱比较验证了构建的二维结构有很大的可适性,同时借助Hyperchem软件,在MM+、AMBER、OPLS,3种力场下对三维单体结构进行分子力学结构优化,优化前后键能、键角能、二面角能、范德华能、静电能及总势能皆发生变化,变化的大小及趋势没有固定规律;同时进行分子动力学模拟,黑土胡敏酸的三维结构单体在AMBER力场下的生成热最小,等于-358.72Kcal/mol,所以其构象最为稳定。The humic acid of black soil from Gongzhuling city,Jilin province was chosen as the study object and the elemental analysis,IR and ^（13）C-NMR methods were used to analyse the molecular structural characteristics of humic acid.ChemBioOffice was applied to build two dimensional molecular structure of soil humic acid monomers.Comparing actual spectrum with simulating spectrum,the results show that the two-dimensional structure of soil humic acid molecular model has a better suitability.This study also uses Hyperchem to simulate three-dimensional monomer molecular structure models,which are optimized by molecular mechanics in the MM~＋,AMBER and OPLS force fields.After the optimization,bond energy,bond angle energy,dihedral angle energy,Van der Waals energy,electrostatic energy and total potential energy are all changed,which show no rules during the variation.At the same time,the molecular dynamics simulation is also used.In the AMBER force field,the three-dimensional structure of soil humic acid monomers has the least heat of formation -358.72 Kcal/mol,which indicates it is the most stable in all of the three fields.

关 键 词：黑土 胡敏酸 分子模拟 三维结构 AMBER力场 

分 类 号：S153.6[农业科学—土壤学]