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题名: Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins
作者: Han, Chen1;  Wang, Jian-ping1
关键词: Amide-I ;  Frequency map ;  Infrared spectrum ;  Molecular dynamics simulation
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-10-01
DOI: 10.1088/1674-0068/24/05/529-537
卷: 24, 期:5, 页:529-537
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: In our recent work [Phys. Chem. Chem. Phys. 11, 9149 (2009)], a molecular-mechanics force field-based amide-I vibration frequency map (MM-map) for peptides and proteins was constructed. In this work, the temperature dependence of the MM-map is examined based on high-temperature molecular dynamics simulations and infrared (IR) experiments. It is shown that the 298-K map works for up to 500-K molecular dynamics trajectories, which reasonably reproduces the 88 degrees C experimental IR results. Linear IR, spectra are also simulated for two tripeptides containing natural and unnatural amino acid residues, and the results are in reasonable agreement with experiment. The results suggest the MM-map can be used to obtain the temperature-dependent amide-I local mode frequencies and their distributions for peptide oligomers, which is useful in particular for understanding the IR signatures of the thermally unfolded species.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  MOLECULAR-DYNAMICS SIMULATION ;  N-METHYLACETAMIDE ;  LIQUID WATER ;  BAND ;  INTENSITY ;  SOLVATION ;  MECHANICS ;  SPECTRA ;  MODELS
语种: 英语
WOS记录号: WOS:000297139200005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142457
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Han, Chen,Wang, Jian-ping. Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2011,24(5):529-537.
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