Document Detail

Monte Carlo simulation study of thermal fluctuations and conformational energy surface of a small protein, basic pancreatic trypsin inhibitor.
MedLine Citation:
PMID:  6171304     Owner:  NLM     Status:  MEDLINE    
The conformation energy surface of a small protein, basic pancreatic trypsin inhibitor, is studied to characterize small-amplitude thermal fluctuations in the protein molecule. In order to see the shape of the conformational energy surface near the energy minimum point, the thermal equilibrium of the molecule is stimulated by the Monte Carlo method of Metropolis et al. From the sample of the equilibrium population, which reflects the shape of the energy surface, orthogonal directions are generated in the conformational space, and the conformational energy is actually calculated along these directions. All energy profiles along these directions are found to be approximately a parabola within the range of thermal fluctuations, which suggests the possibility of harmonic approximation to the conformational energy surface of the globular protein.
T Noguti; N Go; T Ooi; K Nishikawa
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Biochimica et biophysica acta     Volume:  671     ISSN:  0006-3002     ISO Abbreviation:  Biochim. Biophys. Acta     Publication Date:  1981 Nov 
Date Detail:
Created Date:  1982-02-12     Completed Date:  1982-02-12     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  0217513     Medline TA:  Biochim Biophys Acta     Country:  NETHERLANDS    
Other Details:
Languages:  eng     Pagination:  93-8     Citation Subset:  IM    
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MeSH Terms
Hot Temperature
Models, Biological
Protein Conformation
Reg. No./Substance:

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