Document Detail

Theoretical Raman optical activity study of the beta domain of rat metallothionein.
MedLine Citation:
PMID:  20014759     Owner:  NLM     Status:  MEDLINE    
We present the calculated vibrational Raman optical activity (ROA) spectrum of the beta domain of rat metallothionein, which is the by far largest molecule for which full ab initio ROA calculations have been performed up to date with more than 400 atoms. While ROA signatures of regular secondary structure elements like beta-sheets and alpha-helices can be conveniently studied in terms of small model structures, this is no longer possible for more irregular proteins like metallothionein. The only secondary structure elements occurring in the molecule are turns, in particular beta turns. Our calculations reveal that especially bands in the wavenumber range from about 1100 to 1400 cm(-1) may be employed as signatures of such beta turns. This is also found in comparison to experimental data. In addition, good agreement between calculated and experimental spectra is found.
Sandra Luber; Markus Reiher
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  114     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2010 Jan 
Date Detail:
Created Date:  2010-01-14     Completed Date:  2010-03-17     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  1057-63     Citation Subset:  IM    
Laboratorium f?r Physikalische Chemie, ETH Z?rich, Wolfgang-Pauli-Str. 10, CH-8093 Z?rich, Switzerland.
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MeSH Terms
Metallothionein / chemistry*
Models, Molecular
Protein Structure, Tertiary
Spectrum Analysis, Raman
Reg. No./Substance:

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