Found 1 publication. Displayed publication 1
Expand all publications       Show all as text (SweetDB notation)
1. (Article ID: 1544)
 
Nahmany A, Strino F, Rosen J, Kemp GJ, Nyholm PG
The use of a genetic algorithm search for molecular mechanics (MM3)-based conformational analysis of oligosaccharides
Carbohydrate Research 340(5) (2005) 1059-1064
 

We have implemented a system called glygal that can perform conformational searches on oligosaccharides using several different genetic algorithm (GA) search methods. The searches are performed in the torsion angle conformational space, considering both the primary glycosidic linkages as well as the pendant groups (C-5-C-6 and hydroxyl groups) where energy calculations are performed using the MM3(96) force field. The system includes a graphical user interface for setting calculation parameters and incorporates a 3D molecular viewer. The system was tested using dozens of structures and we present two case studies for two previously investigated O-specific oligosaccharides of the Shigella dysenteriae type 2 and 4. The results obtained using glygal show a significant reduction in the number of structures that need to be sampled in order to find the best conformation, as compared to filtered systematic search

conformation, genetic, oligosaccharide, structure, analysis, group, molecular, glycosidic linkage, Oligosaccharides, type, conformational, O-specific, linkage, reduction, biochemistry, method, conformational analysis, calculation, Shigella, methods, Shigella dysenteriae, Molecular mechanics, case, PDF, order, medical, use, force field, search, systematic, angle, energy, hydroxyl group

The publication contains the following compound(s):
 

Expand this publication

Resort publications by:

New query Export IDs Home Help

Execution: 1 sec