中山大学学报（自然科学版）（中英文）2025，Vol.64Issue(2)：76-85,10.DOI:10.13471/j.cnki.acta.snus.ZR20240170
生理环境下二价钙缬氨酸配合物(Val·Ca2+)对映异构的DFT研究
DFT study on enantiomerism of calcium diatomic valine complexes(Val·Ca2+)in physiological environment
摘要
Abstract
The enantiomerism mechanism of chiral enantiomers of calcium diatomic valine(Val·Ca2+)was studied by using the hybrid exchange functional method of M06-2X and MN15 based on DFT(density functional theory)and SMD model method with self-consistent reaction field theory under physiological environment[(aqueous liquid phase,310.15 K and 1.013×105 Pa(1 standard atmo-sphere)].The observations on reaction channels found that the enantiomerism of Val·Ca2+can be achieved by using carbonyl O or amino N as H proton transfer bridge.The energy diagram calculation of stagnation point in enantiomerism process showed that the enantiomerism process of proton H using N atom as bridge migration has advantages.Under the effect of water polarity and water molecules(clusters),the energy barrier of velocity determination step of the dominant reaction channel is between 118.6 and 121.9 kJ/mol.The results show that the enantiomerism rate of calcium diatomic valine complexes is very slow in physiological environment,and it is safe to supplement calcium bivalent ion and valine in living organisms.关键词
二价钙缬氨酸/溶剂效应/密度泛函理论/对映异构/反应能垒Key words
calcium bivalent valine/solvent effect/density functional theory/enantiomerism/reaction energy barrier分类
化学化工引用本文复制引用
陈静思,刘芳,吴怡,赵宇,王佐成,杨应,姜春旭..生理环境下二价钙缬氨酸配合物(Val·Ca2+)对映异构的DFT研究[J].中山大学学报（自然科学版）（中英文）,2025,64(2):76-85,10.基金项目
吉林省教育厅科研重点项目(JJKH20240033KJ) （JJKH20240033KJ）
吉林省自然科学基金(20160101308C) （20160101308C）
