Document Detail

Conformational analysis of heparin epoxide: molecular mechanics computations.
MedLine Citation:
PMID:  8548789     Owner:  NLM     Status:  MEDLINE    
The conformation of models of the epoxy-derivative of the glycosaminoglycan heparin has been studied by molecular mechanics calculations using a MM2-like force field extended with parameters for the oxirane ring. Two dimers, two trimers and several higher homologs modeling heparin epoxide were investigated, assuming the preferred 5H0 ring form of 2,3-anhydro-alpha-L-guluronic acid residue. Two-dimensional (phi; psi) maps of dimers showed the location of the energetically preferred conformers. Starting from the most stable dimer conformers, structures of trimers and other oligomers were derived and optimized, with an exhaustive search of the preferred sidechain conformers. The effect of solvation on conformation was analyzed using a continuum model of solvent. The present calculations indicate a significant flexibility of the heparin epoxide chain.
D R Ferro; J Gajdos; M Ragazzi; F Ungarelli; S Piani
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Carbohydrate research     Volume:  277     ISSN:  0008-6215     ISO Abbreviation:  Carbohydr. Res.     Publication Date:  1995 Nov 
Date Detail:
Created Date:  1996-02-21     Completed Date:  1996-02-21     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  0043535     Medline TA:  Carbohydr Res     Country:  NETHERLANDS    
Other Details:
Languages:  eng     Pagination:  25-8     Citation Subset:  IM    
Istituto di Chimica delle Macromolecole del C.N.R., Milan, Italy.
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MeSH Terms
Carbohydrate Conformation
Epoxy Compounds / chemistry*
Heparin / analogs & derivatives*,  chemistry*
Models, Molecular
Oligosaccharides / chemistry
Solvents / pharmacology
Reg. No./Substance:
0/Epoxy Compounds; 0/Oligosaccharides; 0/Solvents; 9005-49-6/Heparin

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