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题名: Assessment of the amide-I local modes in gamma- and beta-turns of peptides
作者: Wang, Jianping
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2009
DOI: 10.1039/b900063a
卷: 11, 期:26, 页:5310-5322
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The amide-I local modes, mainly the C=O stretching vibrations, form the structural basis of femtosecond 2D IR spectroscopy in characterizing backbone structures and dynamics of peptides and proteins. In this work, a density functional theory (DFT) level of computational assessment of the amide-I local modes in oligomers mostly in the turn conformations was carried out. It is shown that local mode properties, including transition frequencies and transition dipole magnitudes and orientations, are slightly conformational dependent. However, the distributions of these properties in the peptide oligomers are narrow and have mean values almost identical to those from an isolated peptide monomer, justifying the prevalent use of a uniform local mode in modeling the 1D and 2D IR spectra. In addition, it is shown that the transition dipole magnitude and orientation of the peptide monomer predicted by the DFT calculations can be well approximated by electrostatic potential-based transition charge schemes, e. g. Merz-Singh-Kollman, CHELP, as well as CHELPG.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  DIPOLE-MOMENT DERIVATIVES ;  2D IR ;  VIBRATIONAL SPECTROSCOPY ;  SECONDARY STRUCTURE ;  ELECTROSTATIC POTENTIALS ;  2D-IR SPECTROSCOPY ;  N-METHYLACETAMIDE ;  AQUEOUS-SOLUTION ;  POLAR TENSORS
语种: 英语
WOS记录号: WOS:000267300000011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141385
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Wang, Jianping. Assessment of the amide-I local modes in gamma- and beta-turns of peptides[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(26):5310-5322.
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