Molecular modeling of cobalt(II) hyaluronate.
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.
Tratar Pirc
Elizabeta
E
University of Ljubljana, Faculty of Chemistry and Chemical Technology, Askerceva 5, SI-1000 Ljubljana, Slovenia. elizabeta.tratar-pirc@fkkt.uni-lj.si
Zidar
Jernej
J
Bukovec
Peter
P
Hodoscek
Milan
M
D002236:Carbohydrate Conformation; D003035:Cobalt / Q000737:chemistry*; D003198:Computer Simulation; D006820:Hyaluronic Acid / Q000737:chemistry*; D008958:Models, Molecular
D003035:Cobalt; D006820:Hyaluronic Acid