Document Detail


Monitoring the folding of Trp-cage peptide by two-dimensional infrared (2DIR) spectroscopy.
MedLine Citation:
PMID:  23448437     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Protein folding is one of the most fundamental problems in modern molecular biology. Uncovering the detailed folding mechanism requires methods that can monitor the structures at high temporal and spatial resolution. Two-dimensional infrared (2DIR) spectroscopy is a new tool for studying protein structures and dynamics with high time resolution. Using atomistic molecular dynamics simulations, we illustrate the folding process of Trp-cage along the dominant pathway on the free energy landscape by analyzing nonchiral and chiral coherent 2DIR spectra along the pathway. Isotope labeling is used to reveal residue-specific information. We show that the high resolution structural sensitivity of 2DIR can differentiate the ensemble evolution of protein and thus provides a microscopic picture of the folding process.
Authors:
Zaizhi Lai; Nicholas K Preketes; Shaul Mukamel; Jin Wang
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.     Date:  2013-04-05
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  117     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2013 Apr 
Date Detail:
Created Date:  2013-04-26     Completed Date:  2013-12-04     Revised Date:  2014-05-07    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  4661-9     Citation Subset:  IM    
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MeSH Terms
Descriptor/Qualifier:
Hydrogen Bonding
Isotope Labeling
Molecular Dynamics Simulation
Peptides / chemistry*,  metabolism
Protein Folding
Protein Structure, Secondary
Spectrophotometry, Infrared
Grant Support
ID/Acronym/Agency:
GM059230/GM/NIGMS NIH HHS; GM091364/GM/NIGMS NIH HHS; R01 GM059230/GM/NIGMS NIH HHS; R01 GM084402/GM/NIGMS NIH HHS
Chemical
Reg. No./Substance:
0/Peptides; 0/Trp-cage peptide
Comments/Corrections

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