Document Detail

Computing the geometry of a molecule in dihedral angle space using n.m.r.-derived constraints. A new algorithm based on optimal filtering.
MedLine Citation:
PMID:  1731075     Owner:  NLM     Status:  MEDLINE    
We have developed a method based on optimal filtering to determine the three-dimensional structure of a protein from n.m.r.-derived constraints, using the dihedral angle internal representation of the molecule. It differs from currently proposed methods in that it directly produces estimates of errors on the parameters that are refined, hence providing an image of the minimum that has been found. A similar algorithm had already been proposed using cartesian co-ordinates as independent parameters, encoded in PROTEAN2. We found that using dihedral angles significantly reduces the computational burden of the technique, and provides better control over a priori informations that can be used, such as geometric restrictions for proline residues and informations from vicinal coupling constants. Performance of the method, encoded in FILMAN, is demonstrated by application to the folding of a ten-residue alanine polypeptide, to the geometric cyclization of an 11-residue peptide, as well as on the folding of a medium size protein, i.e. tendamistat. The validity of the error estimates on the dihedral angles produced by FILMAN is discussed.
P Koehl; J F Lefèvre; O Jardetzky
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of molecular biology     Volume:  223     ISSN:  0022-2836     ISO Abbreviation:  J. Mol. Biol.     Publication Date:  1992 Jan 
Date Detail:
Created Date:  1992-02-19     Completed Date:  1992-02-19     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  2985088R     Medline TA:  J Mol Biol     Country:  ENGLAND    
Other Details:
Languages:  eng     Pagination:  299-315     Citation Subset:  IM    
IBMC du CNRS, Strasbourg, France.
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MeSH Terms
Amino Acid Sequence
Magnetic Resonance Spectroscopy
Molecular Sequence Data
Peptides, Cyclic / chemistry*
Protein Conformation*
Reg. No./Substance:
0/Peptides, Cyclic

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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