Dissecting Amide-I Vibration in beta-Peptide Helices

	Dissecting Amide-I Vibration in beta-Peptide Helices
	Zhao, Juan; Wang, Jianping
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2015-02-26
卷号	119 期号:8 页码:3387-3397
英文摘要	The vibrational properties of the amide-I modes of beta-peptides in five helical conformations (8-helix, 10-helix, 12-helix, 14-helix, and 10/12-helix) from tetramer to heptamer were examined by ab initio calculations. The normal modes have been first decoupled into local modes, whose transition energies are found to be intrinsically sensitive to peptide structure and intramolecular hydrogen bonding interactions. By further removing the intramolecular hydrogen bonding interactions, pure local modes are obtained, whose transition energies still exhibit some conformational dependence in 8-helix and 10/12 hybrid helix, but not much in homogeneous 10-, 12-, and 14-helical conformations. This suggests that a set of nearly degenerated pure local-mode transitions can be specified when excitonic modeling the amide-I vibration in latter cases. The work provides important benchmark measurements for understanding the complexity of the amide-I absorption spectra of beta-polypeptides.
收录类别	SCI
语种	英语
公开日期	2015-11-02
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/28002]
专题	化学研究所_分子反应动力学实验室
作者单位	Chinese Acad Sci, Inst Chem, Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Juan,Wang, Jianping. Dissecting Amide-I Vibration in beta-Peptide Helices[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2015,119(8):3387-3397.
APA	Zhao, Juan,&Wang, Jianping.(2015).Dissecting Amide-I Vibration in beta-Peptide Helices.JOURNAL OF PHYSICAL CHEMISTRY B,119(8),3387-3397.
MLA	Zhao, Juan,et al."Dissecting Amide-I Vibration in beta-Peptide Helices".JOURNAL OF PHYSICAL CHEMISTRY B 119.8(2015):3387-3397.