Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique

doi:10.1088/1674-1056/25/1/018201

	Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique
	Wu, Tianmin 2; Wang, Tianjun 1; Chen, Xian 1; Fang, Bin 1; Zhang, Ruiting 1; Zhuang, Wei 1
刊名	CHINESE PHYSICS B
	2016
卷号	25 期号:1
关键词	Peptide Two-dimensional Infrared Spectra (2dir) Folding Landscape Implicit Solvent Model
ISSN号	1674-1056
DOI	10.1088/1674-1056/25/1/018201
文献子类	Review
英文摘要	We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, aregenerated at a series of temperatures using the GB(OBC) implicit solvent model and the integrated tempering sampling technique. The fluctuating vibrational Hamiltonians of the amide I vibrational band are constructed using the Frenkel exciton model. The signals are calculated using nonlinear exciton propagation. The simulated spectral features such as the intensity and ellipticity are consistent with the experimental observations. Comparing the signals for two beta-hairpin polypeptides with similar structures suggests that this technique is sensitive to peptide folding landscapes.
WOS关键词	AMIDE-I MODES ; 2-DIMENSIONAL INFRARED-SPECTROSCOPY ; PROTEIN-FOLDING PROBLEM ; BETA-SHEET ; GLYCINE DIPEPTIDE ; N-METHYLACETAMIDE ; SIMULATION ; DYNAMICS ; CONFORMATION ; POLYPEPTIDES
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000368455100080
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171428]
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
通讯作者	Zhuang, Wei
作者单位	1.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Wu, Tianmin,Wang, Tianjun,Chen, Xian,et al. Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique[J]. CHINESE PHYSICS B,2016,25(1).
APA	Wu, Tianmin,Wang, Tianjun,Chen, Xian,Fang, Bin,Zhang, Ruiting,&Zhuang, Wei.(2016).Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique.CHINESE PHYSICS B,25(1).
MLA	Wu, Tianmin,et al."Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique".CHINESE PHYSICS B 25.1(2016).