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Two-dimensional infrared spectroscopy of a model peptide homodimer

文献类型：期刊论文

作者Wang, Jian-ping
刊名chinese journal of chemical physics
出版日期2007-10-01
卷号20期号:5页码:509-517
关键词two-dimensional infrared spectroscopy peptide homodimer vibrational coupling transition dipole coupling exciton model
英文摘要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 significant as the intermolecular distance reaches 10 angstrom. one- and two-dimensional infrared spectra of the dimer at several configurations were calculated using a vibrational exciton model that utilizes the ab initio computation-obtained parameters. the distance dependence of the coupling is dramatically shown in both the id 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.
WOS标题词science & technology ; physical sciences
类目[WOS]physics, atomic, molecular & chemical
研究领域[WOS]physics
关键词[WOS]density-functional theory ; amide-i band ; molecular-dynamics ; liquid formamide ; vibrational frequencies ; 2d ir ; polypeptides ; isotopomers ; dipeptide ; proteins
收录类别SCI
语种英语
WOS记录号WOS:000251344900001
公开日期2015-11-17
源URL[http://159.226.238.44/handle/321008/140505]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Jian-ping. Two-dimensional infrared spectroscopy of a model peptide homodimer[J]. chinese journal of chemical physics,2007,20(5):509-517.
APA Wang, Jian-ping.(2007).Two-dimensional infrared spectroscopy of a model peptide homodimer.chinese journal of chemical physics,20(5),509-517.
MLA Wang, Jian-ping."Two-dimensional infrared spectroscopy of a model peptide homodimer".chinese journal of chemical physics 20.5(2007):509-517.

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来源：大连化学物理研究所

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