Assessment of the amide-I local modes in gamma- and beta-turns of peptides

	Assessment of the amide-I local modes in gamma- and beta-turns of peptides
	Wang, Jianping
刊名	physical chemistry chemical physics
	2009
卷号	11 期号:26 页码:5310-5322
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000267300000011
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/141385]
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 100190, Peoples R China
推荐引用方式 GB/T 7714	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.
APA	Wang, Jianping.(2009).Assessment of the amide-I local modes in gamma- and beta-turns of peptides.physical chemistry chemical physics,11(26),5310-5322.
MLA	Wang, Jianping."Assessment of the amide-I local modes in gamma- and beta-turns of peptides".physical chemistry chemical physics 11.26(2009):5310-5322.