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题名: Amide Vibrations and Their Conformational Dependences in beta-Peptide
作者: Zhao, Juan1;  Wang, Jianping1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2010-12-09
DOI: 10.1021/jp108324p
卷: 114, 期:48, 页:16011-16019
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The characteristics of the amide-A and amide-I modes in a beta-homoalanine dipeptide (beta-HADP) have been examined as a function of backbone dihedral angles The harmonic frequencies were obtained using the density functional theory The anharmonic frequencies and diagonal anharmonicities were obtained by using the Morse potential Local-mode frequencies and intermode couplings were obtained using the computed normal-mode frequencies and eigenvectors It was found that the vibrational frequencies for the two types of amide modes are both conformational-dependent The inter-amide-A and inter-amide-I couplings in the beta-peptides were predicted to be generally weaker than those in the alpha-peptides Structural bases of the amide-A and amide-I local modes in the beta-peptides are discussed
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  2-AMINOCYCLOPENTANECARBOXYLIC ACID-DERIVATIVES ;  14-HELIX STABILITY ;  AQUEOUS-SOLUTION ;  HYDROGEN-BOND ;  STRETCH MODE ;  SIDE-CHAINS ;  SECONDARY STRUCTURE ;  HAIRPIN FORMATION ;  HELICAL PEPTIDES
语种: 英语
WOS记录号: WOS:000284738800034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142267
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, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
Zhao, Juan,Wang, Jianping. Amide Vibrations and Their Conformational Dependences in beta-Peptide[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(48):16011-16019.
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