中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Coherent Two Dimensional Infrared Spectroscopy of Proteins: Concepts and Simulations

文献类型:期刊论文

作者Jian, Song; Wei, Zhuang
刊名progress in chemistry
出版日期2012-06-24
卷号24期号:6页码:1065-1081
关键词peptides nonlinear response amide vibration 2DIR
产权排序1,1
通讯作者庄巍
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.
WOS标题词science & technology ; physical sciences
学科主题物理化学
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
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.

入库方式: OAI收割

来源:大连化学物理研究所

浏览0
下载0
收藏0
其他版本

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。