吉林大学学报（理学版）2016，Vol.54Issue(3)：635-646,12.DOI:10.13413/j.cnki.jdxblxb.2016.03.41
苏氨酸分子的构象转变及水分子与羟基自由基的催化机理
Conformational Transition of Threonine Molecules and Catalytic Mechanism of Water Molecules and Hydroxyl Radicals
摘要
Abstract
Using B3LYP methods of density functional theory and the MP2 methods of perturbation theory,we studied conformational transition mechanism of threonine molecules and catalytic action of water molecules and hydroxyl radicals in the hydrogen transfer reaction.The results show that there are four channels in the conformational transition reaction of S-Thr to R-allo-Thr.There is one channel in the conformational transitions of R-allo-Thr to R-Thr and S-Thr to S-allo-Thr.The highest energy barriers for the conformational transition of S-Thr to R-allo-Thr,R-allo-Thr to R-Thr and S-Thr to S-allo-Thr are 250.2,335.0,359.6 kJ/mol.Besides,the chain composed of two water molecules and the chain composed of hydroxyl radical and water molecules have a better catalytic effect in proton migration reaction,and the high-energy barriers are reduced to 128.3,108.6 kJ/mol for the conformational transition of S-Thr to R-allo-Thr respectively.关键词
手性/苏氨酸/密度泛函理论/过渡态/微扰论Key words
chirality/threonine/density functional theory/transition state/perturbation theory分类
化学化工引用本文复制引用
闫红彦,王佐成,佟华,李鑫峡,张丹,孙双双..苏氨酸分子的构象转变及水分子与羟基自由基的催化机理[J].吉林大学学报（理学版）,2016,54(3):635-646,12.基金项目
吉林省自然科学基金(批准号:20130101131JC)和吉林省高等学校大学生创新项目(批准号:2014第 A28号) （批准号:20130101131JC）
