信阳师范学院学报（自然科学版）2011，Vol.24Issue(3)：334-336,3.DOI:10.3969/j.issn.1003-0972.2011.03.013
一价组胺阳离子结构和性质的计算化学研究
Theoretical Research of the Structures of Side-chain Protonated Histamine in the Gas and Solvent phase
摘要
Abstract
First-principles electronic structure calculations were performed on a variety of possible molecular structures of side-chain protonated histamine. The most stable conformation is conformed according to the calculated Cibbs free energies in the gas and solvent phase. All the calculated results indicate that the most stable conformation is the g3 H conformer both in the gas and solvent phase. And the calculated results demonstrate that the solvent effects significantly affect the relative Cibbs free energies of different molecular structures and, therefore, change their relative concentrations. The detailed structural information obtained from the present work might be a valuable reference for future computational studies of histamine binding with various biomacromolecular systems.关键词
组胺/第一性原理电子结构方法/吉布斯自由能/构象Key words
histamine/first-principles electronic structure methods/ Cibbs free energies/ conformation分类
化学化工引用本文复制引用
吕海婷,樊阳,袁航,王瑞平,刘培芳,金紫荷..一价组胺阳离子结构和性质的计算化学研究[J].信阳师范学院学报（自然科学版）,2011,24(3):334-336,3.基金项目
教育部科学技术研究重点项目(210129)) （210129）
