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学科主题: 物理化学
题名: Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations
作者: Jian, Song1;  Wei, Zhuang1
通讯作者: 庄巍
关键词: peptides ;  nonlinear response ;  amide vibration ;  2DIR
刊名: PROGRESS IN CHEMISTRY
发表日期: 2012-06-24
卷: 24, 期:6, 页:1065-1081
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1107
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
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
语种: 英语
WOS记录号: WOS:000306379200016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117925
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Jian, Song,Wei, Zhuang. Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations[J]. PROGRESS IN CHEMISTRY,2012,24(6):1065-1081.
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