中山大学学报（自然科学版）2018，Vol.57Issue(2)：123-130,8.DOI:10.13471/j.cnki.acta.snus.2018.02.017
Lys分子的旋光异构及羟自由基致损伤机理
The mechanisms of lysine molecule optical isomerism and hydroxyl radical damage
摘要
Abstract
This study investigated the optical isomers of lysine molecules with single hydrogen bonds be-tween amino and carboxyl groups, catalysis of water molecule clusters, hydroxyl radical induced lysine damage mechanism and water solvent effect using the B3LYP method of density functional theory, the MP2 method of perturbation theory,and smd model method of self consistent reaction field theory.Study on the reaction channels showed that: the title reaction has two channels A and B, which are stepwise mechanism and synergistic mechenism,respectively.The potential energy surface calculation showed that channel a is the main reaction channel for the isomerization of carboxyl and proton transfer,and the Gibbs free energy barrier is 259.90 kJ· mol-1.The catalysis of two water molecule clusters reduces the barrier of channel a to 145.80 kJ· mol-1,and the water solvent effect further reduces the barrier to 111.22 kJ · mol -1.Hydroxyl radical and water molecule chain as hydrogen transport medium can cause lysine damage.The energy barrier in water vapor phase is 134.12 kJ· mol-1, and the water solvent effect makes this barrier fall to 32.62 kJ· mol -1.关键词
旋光异构/赖氨酸/密度泛函理论/过渡态/微扰理论/吉布斯自由能/羟自由基/损伤Key words
optical isomers/lysine/density functional theory/transition state/perturbation theory/Gibbs free energy/hydroxyl radical/damage分类
化学化工引用本文复制引用
刘戎,王佐成,杨晓翠,高峰,闫红彦,佟华..Lys分子的旋光异构及羟自由基致损伤机理[J].中山大学学报（自然科学版）,2018,57(2):123-130,8.基金项目
吉林省科技发展计划自然科学基金(20160101308JC) （20160101308JC）
吉林省高等学校大学生创新项目(2016002) （2016002）
