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All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactionsof N,N-dimethylacetamide-Water System
Rong Zhang¤,Zai-you Tan,San-lai Luo
Author NameAffiliationE-mail
Rong Zhang¤ Lab of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China zhangr@china.com.cn 
Zai-you Tan Lab of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China  
San-lai Luo Lab of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China  
Abstract:
N,N-dimethylacetamide (DMA) has been investigated extensively in studying models of peptide bonds. An all-atom MD simulation and the NMR spectra were performed to investigate the interactions in the DMA-water system. The radial distribution functions (RDFs) and the hydrogen-bonding network were used in MD simulations. There are strong hydrogen bonds and weak C-H¢ ¢ ¢O contacts in the mixtures, as shown by the analysis of the RDFs. The insight structures in the DMA-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Chemical shifts of the hydrogen atom of water molecule with concentration and temperatures are adopted to study the interactions in the mixtures. The results of NMR spectra show good agreement with the statistical results of hydrogen bonds in MD simulations.
Key words:  All-atom simulation, NMR spectrum, DMA-water system, Hydrogen bond
FundProject:广东省自然科学基金资助
All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactionsof N,N-dimethylacetamide-Water System
张荣¤,谭载友,罗三来
摘要:
采用分子动力学模拟方法结合核磁共振化学位移系统研究了N,N-二甲基乙酰胺(DMA)水溶液体系全浓度范围的弱相互作用. 并对动力学模拟结果和核磁共振化学位移进行了比较. 径向分布函数表明体系中强氢键和C-H···O弱相互作用并存. 氢键网络分析体现了DMA水溶液结构中存在着不同的溶液结构区域. 随浓度和温度变化核磁共振化学位移值用于研究形成氢键的变化情况,并和模拟得到的结果进行比较,模拟和实验结果得到了较好的吻合.
关键词:  全原子模拟,核磁共振波谱,DMA水溶液,氢键
DOI:10.1088/1674-0068/21/03/221-226
分类号: