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Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins
Han, Chen; Wang, Jian-ping
2011-10-01
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
ISSN1674-0068
Volume24Issue:5Pages:529-537
AbstractIn our recent work [Phys. Chem. Chem. Phys. 11, 9149 (2009)], a molecular-mechanics force field-based amide-I vibration frequency map (MM-map) for peptides and proteins was constructed. In this work, the temperature dependence of the MM-map is examined based on high-temperature molecular dynamics simulations and infrared (IR) experiments. It is shown that the 298-K map works for up to 500-K molecular dynamics trajectories, which reasonably reproduces the 88 degrees C experimental IR results. Linear IR, spectra are also simulated for two tripeptides containing natural and unnatural amino acid residues, and the results are in reasonable agreement with experiment. The results suggest the MM-map can be used to obtain the temperature-dependent amide-I local mode frequencies and their distributions for peptide oligomers, which is useful in particular for understanding the IR signatures of the thermally unfolded species.
KeywordAmide-i Frequency Map Infrared Spectrum Molecular Dynamics Simulation
DOI10.1088/1674-0068/24/05/529-537
Indexed BySCI
Language英语
WOS IDWOS:000297139200005
PublisherCHINESE PHYSICAL SOC
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72314
Collection中国科学院化学研究所
Corresponding AuthorWang, Jian-ping
AffiliationChinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Han, Chen,Wang, Jian-ping. Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2011,24(5):529-537.
APA Han, Chen,&Wang, Jian-ping.(2011).Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins.CHINESE JOURNAL OF CHEMICAL PHYSICS,24(5),529-537.
MLA Han, Chen,et al."Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins".CHINESE JOURNAL OF CHEMICAL PHYSICS 24.5(2011):529-537.
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