Conformational analysis of two glycoproteins: a Monte Carlo simulated annealing approach using a soft-sphere potential

Carbohydr Res. 1996 Apr 18;284(1):25-34. doi: 10.1016/0008-6215(96)00003-1.

Abstract

The Monte Carlo simulated annealing method was effectively used to predict the three-dimensional structure of the carbohydrate part of two glycoproteins: 1 vsg and 2 fbj from a protein data bank, utilizing a soft-sphere potential. The result was compared both to the crystal structure and to the structure of the corresponding isolated oligosaccharide structure simulated using an ECEPP/2 force field. A good agreement with crystal structure was reached. The interaction with the protein environment was found to significantly influence the structure of the carbohydrate moiety.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbohydrate Conformation
  • Carbohydrate Sequence
  • Crystallography, X-Ray
  • Databases, Factual
  • Glycoproteins / chemistry*
  • Models, Molecular
  • Molecular Sequence Data
  • Monte Carlo Method
  • Oligosaccharides / chemistry*
  • Oligosaccharides / isolation & purification
  • Protein Conformation

Substances

  • Glycoproteins
  • Oligosaccharides