Jian-ping Wang. Two-dimensional Infrared Spectroscopy of a Model Peptide Homodimer[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 509-517. doi: 10.1088/1674-0068/20/05/509-517
Citation: Jian-ping Wang. Two-dimensional Infrared Spectroscopy of a Model Peptide Homodimer[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 509-517. doi: 10.1088/1674-0068/20/05/509-517

Two-dimensional Infrared Spectroscopy of a Model Peptide Homodimer

doi: 10.1088/1674-0068/20/05/509-517
  • Received Date: 2007-01-15
  • Rev Recd Date: 2007-03-16
  • A pair of peptide groups in space, as modeled by formamide dimer, was used to evaluate vibrational coupling between the amide-I modes and the spatial behavior of the coupling using ab initio quantum chemical calculations. It was found that the coupling between two C=O groups, which is electrostatic in nature, is still quite signiˉcant as the intermolecular distance reaches 10 oA. One- and two-dimensional infrared spectra of the dimer at several conˉgurations were calculated using a vibrational exciton model that utilizes the abinitio computation-obtained parameters. The distance dependence of the coupling is dramatically shown in both the 1D and 2D infrared spectral features. The results suggest that the C=O stretching modes in polypeptide can be coupled and their states can be delocalized over quite a long distance in space.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(2567) PDF downloads(2356) Cited by()

Proportional views
Related

Two-dimensional Infrared Spectroscopy of a Model Peptide Homodimer

doi: 10.1088/1674-0068/20/05/509-517

Abstract: A pair of peptide groups in space, as modeled by formamide dimer, was used to evaluate vibrational coupling between the amide-I modes and the spatial behavior of the coupling using ab initio quantum chemical calculations. It was found that the coupling between two C=O groups, which is electrostatic in nature, is still quite signiˉcant as the intermolecular distance reaches 10 oA. One- and two-dimensional infrared spectra of the dimer at several conˉgurations were calculated using a vibrational exciton model that utilizes the abinitio computation-obtained parameters. The distance dependence of the coupling is dramatically shown in both the 1D and 2D infrared spectral features. The results suggest that the C=O stretching modes in polypeptide can be coupled and their states can be delocalized over quite a long distance in space.

Jian-ping Wang. Two-dimensional Infrared Spectroscopy of a Model Peptide Homodimer[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 509-517. doi: 10.1088/1674-0068/20/05/509-517
Citation: Jian-ping Wang. Two-dimensional Infrared Spectroscopy of a Model Peptide Homodimer[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 509-517. doi: 10.1088/1674-0068/20/05/509-517

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return