A molecular dynamics description of the conformational flexibility of the L-iduronate ring in glycosaminoglycans.
For a synthetic hexasaccharide model it is shown that the conformational flexibility of the L-iduronate ring in glycosaminoglycans can be adequately described by using the PME methodology together with simulation protocols suitable for highly charged systems.
Angulo
Jesús
J
Grupo de Carbohidratos, Instituto de Investigaciones Químicas, CSIC, Americo Vespucio s/n E-41092 Sevilla, Spain.
Nieto
Pedro M
PM
Martín-Lomas
Manuel
M
D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D006025:Glycosaminoglycans / Q000737:chemistry*; D007067:Iduronic Acid / Q000031:analogs & derivatives / Q000737:chemistry*
D006025:Glycosaminoglycans; D007067:Iduronic Acid