title: Molecular modeling of cobalt(II) hyaluronate.
abstract: Structural data for complexes of hyaluronic acid and 3d metals(II) of the fourth group of the periodic table are lacking. A combined QM/MM method was used to solve the structure of the first coordination sphere around the cobalt(II) ion. Some available experimental data were compared with the results obtained via computation and were found to be in good agreement. Our results open the way for using molecular modeling to solve the structure of other metal(II) hyaluronates.
authors: University of Ljubljana, Faculty of Chemistry and Chemical Technology, Askerceva 5, SI-1000 Ljubljana, Slovenia. elizabeta.tratar-pirc@fkkt.uni-lj.si
authors: Elizabeta
authors: E
authors: Tratar Pirc
authors: Jernej
authors: J
authors: Zidar
authors: Peter
authors: P
authors: Bukovec
authors: Milan
authors: M
authors: Hodoscek
mesh_terms: D002236:Carbohydrate Conformation; D003035:Cobalt / Q000737:chemistry*; D003198:Computer Simulation; D006820:Hyaluronic Acid / Q000737:chemistry*; D008958:Models, Molecular
chemical_list: D003035:Cobalt; D006820:Hyaluronic Acid