The SPASIBA force field as an essential tool for studying the structure and dynamics of saccharides.
The SPASIBA force field has been applied to the determination of the structure and dynamical properties of various disaccharides. It has been shown that the experimental properties (structure, dipole moment, conformational relative energies) are satisfactorily predicted. The anomeric and exo-anomeric effects are confidently reproduced without specific terms for the alpha and beta anomers and the type of glycosidic linkages.
Vergoten
G
G
UMR CNRS 8576 Glycobiologie Structurale et Fonctionnelle, Université des Sciences et Technologies de Lille, 59655 Villeneuve d'Ascq, France. gerard.vergoten@univ-lille1.fr
Mazur
I
I
Lagant
P
P
Michalski
J C
JC
Zanetta
J P
JP
D000465:Algorithms; D002236:Carbohydrate Conformation; D004187:Disaccharides / Q000737:chemistry*; D006027:Glycosides / Q000737:chemistry*; D012984:Software; D055672:Static Electricity; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D013438:Sulfhydryl Compounds / Q000737:chemistry; D013816:Thermodynamics; D014199:Trehalose / Q000737:chemistry
D004187:Disaccharides; D006027:Glycosides; D013438:Sulfhydryl Compounds; D014199:Trehalose; C007638:ethanethiol