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学科主题物理化学
Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations
Jian, Song; Wei, Zhuang; Zhuang W(庄巍)
关键词Peptides Nonlinear Response Amide Vibration 2dir
刊名PROGRESS IN CHEMISTRY
2012-06-24
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
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
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.
语种英语
WOS记录号WOS:000306379200016
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/117925
专题中国科学院大连化学物理研究所
通讯作者Zhuang W(庄巍)
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,Zhuang W. Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations[J]. PROGRESS IN CHEMISTRY,2012,24(6):1065-1081.
APA Jian, Song,Wei, Zhuang,&庄巍.(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.
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