非限域单体天冬酰胺分子的手性转变机制  

Chiral Transition Mechanism of Non-restricted Area Monomer Asparagine Molecule

作　　者：祝颖[1] 吕鸣赫[1] 杨雪磊[1] 

机构地区：[1]吉林医药学院生物医学工程学院,吉林吉林132013

出　　处：《吉林大学学报（理学版）》2017年第3期711-716,共6页Journal of Jilin University:Science Edition

基　　金：吉林省教育厅"十二五"科学技术研究重点项目(批准号:吉教科合字[2012326])

摘　　要：基于密度泛函理论B3LYP,在6-311+G(2df)基组水平上研究非限域单体天冬酰胺(Asn)分子手性转变第二反应通道过程,寻找反应过程中各极值点结构,绘制完整的Asn分子手性转变路径反应势能面,并分析各极值点的几何和电子结构特性.结果表明:S型Asn分子手性C原子上的4H原子以羧基上的10O原子为桥梁,转移至手性C原子的另一侧,实现从S型到R型Asn分子的手性转变;该路径有2个中间体和3个过渡态,最大的反应能垒为313.222 1kJ/mol.Using density functional theory B3LYP, we investigated the second reaction channel process of the chiral transition of the non-restricted area monomer asparagine （Asn） molecule at the level of 6-311＋＋G（2df） basis sets. We drawed a complete chiral transition path reaction potential energy surface by finding structures of the extreme value points including the transition states and intermediates, and analyzed the geometric and electronic structure properties of extreme value points. The results show that the 4H atom on the chiral carbon atom of S-Asn molecule can transfer to the other side of the carbon atom via the 100 atom of carboxyl atoms as a bridge, and achieve the chiral transition of Asn molecule from S-type to R-type. On this path there are two transition states and three intermediates. The maximum reaction energy barrier is 313. 222 1 kJ/mol.

关 键 词：手性 天冬酰胺 过渡态 密度泛函理论 

分 类 号：O641.12[理学—物理化学]