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Discriminating trpzip2 and trpzip4 peptides' folding landscape using the two-dimensional infrared spectroscopy: A simulation study
Wu, Tianmin1; Zhang, Ruiting1; Li, Huanhuan1; Yang, Lijiang2; Zhuang, Wei1
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2014-02-07
DOI10.1063/1.4863562
Volume140Issue:5
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordBETA-HAIRPIN PEPTIDE ; FREE-ENERGY LANDSCAPE ; AMIDE-I MODES ; MOLECULAR-DYNAMICS ; TRANSITION-STATE ; VIBRATIONAL SPECTROSCOPY ; CONFORMATIONAL DYNAMICS ; FORCE-FIELDS ; LIQUID WATER ; PROTEINS
AbstractWe analyzed, based on the theoretical spectroscopic modeling, how the differences in the folding landscapes of two beta-hairpin peptides trpzip2 and trpzip4 are reflected in their thermal unfolding infrared measurements. The isotope-edited equilibrium FTIR and two dimensional infrared spectra of the two peptides were calculated, using the nonlinear exciton propagation method, at a series of temperatures. The spectra calculations were based on the configuration distributions generated using the GB(OBC) implicit solvent MD simulation and the integrated tempering sampling technique. Conformational analysis revealed the different local thermal stabilities for these two peptides, which suggested the different folding landscapes. Our study further suggested that the ellipticities of the isotope peaks in the coherent IR signals are more sensitive to these local stability differences compared with other spectral features such as the peak intensities. Our technique can thus be combined with the relevant experimental measurements to achieve a better understanding of the peptide folding behaviors. (C) 2014 AIP Publishing LLC.
Language英语
WOS IDWOS:000331289200068
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145603
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Wu, Tianmin,Zhang, Ruiting,Li, Huanhuan,et al. Discriminating trpzip2 and trpzip4 peptides' folding landscape using the two-dimensional infrared spectroscopy: A simulation study[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(5).
APA Wu, Tianmin,Zhang, Ruiting,Li, Huanhuan,Yang, Lijiang,&Zhuang, Wei.(2014).Discriminating trpzip2 and trpzip4 peptides' folding landscape using the two-dimensional infrared spectroscopy: A simulation study.JOURNAL OF CHEMICAL PHYSICS,140(5).
MLA Wu, Tianmin,et al."Discriminating trpzip2 and trpzip4 peptides' folding landscape using the two-dimensional infrared spectroscopy: A simulation study".JOURNAL OF CHEMICAL PHYSICS 140.5(2014).
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