Document Detail

Comparison of the 13C relaxation times and proton scalar couplings of BPTI with values predicted by molecular dynamics.
MedLine Citation:
PMID:  7520814     Owner:  NLM     Status:  MEDLINE    
The experimental carbon-13 relaxation times of BPTI have been compared with the values predicted by molecular-dynamics simulations. Since the carbon-13 T1 values are sensitive monitors of the rates and amplitudes of the internal motions of the protein, this comparison was made to test the extent to which molecular dynamics provides an accurate depiction of the internal motions of proteins. The experimental and predicted amide-alpha scalar couplings were also compared, since this coupling is dependent on the conformation of the protein. These comparisons have shown that the molecular-dynamics simulation predicts results that are in good overall agreement with the experimental data.
S Balasubramanian; R Nirmala; D L Beveridge; P H Bolton
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Publication Detail:
Type:  Comparative Study; Journal Article; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, U.S. Gov't, P.H.S.    
Journal Detail:
Title:  Journal of magnetic resonance. Series B     Volume:  104     ISSN:  1064-1866     ISO Abbreviation:  J Magn Reson B     Publication Date:  1994 Jul 
Date Detail:
Created Date:  1994-09-27     Completed Date:  1994-09-27     Revised Date:  2007-11-14    
Medline Journal Info:
Nlm Unique ID:  9309764     Medline TA:  J Magn Reson B     Country:  UNITED STATES    
Other Details:
Languages:  eng     Pagination:  240-9     Citation Subset:  IM    
Department of Chemistry, Wesleyan University, Middletown, Connecticut 06459.
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MeSH Terms
Aprotinin / chemistry*
Carbon Isotopes*
Magnetic Resonance Spectroscopy*
Grant Support
Reg. No./Substance:
0/Carbon Isotopes; 9087-70-1/Aprotinin

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