吉林大学学报（理学版）Issue(1)：134-141,8.DOI:10.13413/j.cnki.jdxblxb.2015.01.29
水环境下α-丙氨酸分子手性的转变机制
α-Alanine Molecule Chiral Shift Mechanism in Water
摘要
Abstract
Based on density functional theory,theα-alanine molecule chiral transition mechanism in water was investigated. Having found the structures of heterogeneous transition states and intermediates at peak energy values ofα-alanine in water,we drew up the potential energy surface of chiral hydrogen transfer isomerization processes α-alanine molecule in water.Compared with the isolated chiral transition,those with single or two water molecules as hydrogen transfer bridges made the transfer process energy barrier for H from chiral C to carbonyl O reduced from 325.5 kJ/mol to 200.6,173.0 kJ/mol respectively,and the energy barrier for H from carbonyl O to the other side of chiral C reduced from 229.2 kJ/mol to 105.3,73.5 kJ/mol respectively.The results reveal water molecules catalyze the chiral enantiomer transformation process ofα-alanine,illustrating a possible source of a very small amount of D-alanine in vivo ,which is due to water participiting in L-alanine chiral transition.关键词
手性/α-丙氨酸/密度泛函理论/过渡态Key words
chiral/α-alanine/density functional theory/transition state分类
化学化工引用本文复制引用
王佐成,佟华,王丽萍,赵衍辉,于天荣,梅泽民..水环境下α-丙氨酸分子手性的转变机制[J].吉林大学学报（理学版）,2015,(1):134-141,8.基金项目
吉林省科技发展计划项目(批准号:20130101131JC)和白城师范学院科技计划重点项目(批准号:2013第 A2号) （批准号:20130101131JC）
