coherenttwodimensionalinfraredspectroscopyofproteinsconceptsandsimulations

	coherenttwodimensionalinfraredspectroscopyofproteinsconceptsandsimulations
	Song Jian; Zhuang Wei
刊名	化学进展
	2012-01-01
卷号	24 期号:6 页码:1065
ISSN号	1005-281X
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
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/177796]
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	中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	Song Jian,Zhuang Wei. coherenttwodimensionalinfraredspectroscopyofproteinsconceptsandsimulations[J]. 化学进展,2012,24(6):1065.
APA	Song Jian,&Zhuang Wei.(2012).coherenttwodimensionalinfraredspectroscopyofproteinsconceptsandsimulations.化学进展,24(6),1065.
MLA	Song Jian,et al."coherenttwodimensionalinfraredspectroscopyofproteinsconceptsandsimulations".化学进展 24.6(2012):1065.