吉林大学学报（理学版）2017，Vol.55Issue(5)：1308-1316,9.DOI:10.13413/j.cnki.jdxblxb.2017.05.48
两种最稳定构型色氨酸分子手性转变的反应机理及水溶剂化效应
Reaction Mechanism and Water Solvation Effect of Chiral Transition of Tryptophan Molecules of Two Most Stable Configurations
摘要
Abstract
We studied reaction mechanism and water solvation effect of chiral transition of tryptophan molecules of two most stable configurations by using the B3LYP method of density functional theory,the MP2 method of perturbation theory,and SMD model method of self-consistent reaction field (SCRF) theory.The results show that there are three chiral transition channels a,b and c of tryptophan molecules of two configurations.The dominant reaction channel of configuration one is channel a,and the step-determining free energy barrier is 256.7 kJ/mol.The dominant reaction channels of configuration two are channel b and c,and the step-determining free energy barriers are 258.8,256.7 kJ/mol,respectively.The step-determining free energy barriers come from the transition state of proton transfer from the chiral C to the amino N.The water solvation effect reduces the step-determining energy barrier to 113.4 kJ/mol for the dominant reaction channel of the configuration one.Monomer tryptophan molecule is stable.The chiral transition of tryptophan can molecules can proceed slowly in water solvent environment.关键词
色氨酸/手性/密度泛函理论/过渡态/微扰理论/自洽反应场Key words
tryptophan/chirality/density functional theory/transition state/perturbation theory/self-consistent reaction field分类
化学化工引用本文复制引用
刘英杰,喻小继,王佐成,佟华..两种最稳定构型色氨酸分子手性转变的反应机理及水溶剂化效应[J].吉林大学学报（理学版）,2017,55(5):1308-1316,9.基金项目
吉林省科技发展计划项目(批准号:20130101308JC). （批准号:20130101308JC）
