Rong Zhang¤, Zai-you Tan, San-lai Luo. All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactionsof N,N-dimethylacetamide-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 221-226. doi: 10.1088/1674-0068/21/03/221-226
Citation: Rong Zhang¤, Zai-you Tan, San-lai Luo. All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactionsof N,N-dimethylacetamide-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 221-226. doi: 10.1088/1674-0068/21/03/221-226

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

doi: 10.1088/1674-0068/21/03/221-226
Funds:  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).
  • Received Date: 2007-10-21
  • Rev Recd Date: 2008-01-02
  • 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.
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All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactionsof N,N-dimethylacetamide-Water System

doi: 10.1088/1674-0068/21/03/221-226
Funds:  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).

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.

Rong Zhang¤, Zai-you Tan, San-lai Luo. All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactionsof N,N-dimethylacetamide-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 221-226. doi: 10.1088/1674-0068/21/03/221-226
Citation: Rong Zhang¤, Zai-you Tan, San-lai Luo. All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactionsof N,N-dimethylacetamide-Water System[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 221-226. doi: 10.1088/1674-0068/21/03/221-226

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