Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations

	Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations
	Jian, Song; Wei, Zhuang
刊名	progress in chemistry
	2012-06-24
卷号	24 期号:6 页码:1065-1081
关键词	peptides nonlinear response amide vibration 2DIR
通讯作者	庄巍
产权排序	1,1
英文摘要	the nonlinear optical response of peptide molecules to femtosecond infrared pulse sequences contains rich information on their structure, fluctuations and motions. we reviewed in this article the basic concepts as well as the simulation protocol for 2dir signals associated with the amide backbone vibrational transitions of proteins. starting with a general introduction of the perturbative picture of nonlinear optical response of excitonic systems, an introduction is given for constructing an effective fluctuating vibrational hamiltonian based on classical md simulation and a dft electrostatic map. several techniques for simulating the nonlinear response using the fluctuating hamiltonian are then surveyed, these include the stochastic liouville equations (sle), numerical propagation (np) and cumulant expansion of gaussian fluctuation (cgf). applications are presented to two dimensional infrared signal of peptides and peptide complexes.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	molecular-dynamics simulations ; x-ray-scattering ; vibrational spectroscopy ; n-methylacetamide ; 2d ir ; secondary structure ; energy landscape ; photon-echoes ; hydrogen-bond ; line-shapes
收录类别	SCI
语种	英语
WOS记录号	WOS:000306379200016
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117925]
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Jian, Song,Wei, Zhuang. Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations[J]. progress in chemistry,2012,24(6):1065-1081.
APA	Jian, Song,&Wei, Zhuang.(2012).Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations.progress in chemistry,24(6),1065-1081.
MLA	Jian, Song,et al."Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations".progress in chemistry 24.6(2012):1065-1081.