All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactions of N,N-dimethylacetamide-Water System  

作　　者：Rong Zhang Zai-you Tan San-lai Luo 

机构地区：[1]Lab of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou510006, China

出　　处：《Chinese Journal of Chemical Physics》2008年第3期221-226,共6页化学物理学报（英文）

基　　金：This work was supported by the Doctoral Scientific Research Foundation of the Natural Science Foundation of Guangdong Province, China （No.7301567） and the Research Foundation of Guangdong Pharmaceutical University, China （No.2006YKX05）.

摘　　要：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.

关 键 词：All-atom simulation NMR spectrum DMA-water system Hydrogen bond 

分 类 号：O64[理学—物理化学]