20.500.12556/RUL-129516 A computational study of calcium(II) and copper(II) ion binding to the hyaluronate molecule The hyaluronate molecule is a negatively charged polysaccharide that performs a plethora of physiological functions in many cell tissues depending on its conformation. In the present paper, molecular modeling at three levels of theory and two basis sets was used to gain a deeper insight in the complex molecular structure of calcium(II) and copper(II) hyaluronate. Simulation results were compared with the experimental data (EXAFS or X-ray). It was found that B3LYP does not properly reproduce the experimental data while the HF and M06 methods do. Simulation data confirm that the N-acetyl group of the N-acetylglucosamine residue does not participate in the coordination bonding to the calcium(II) or copper(II) ion, as evident from the experimental data. copper(II) ion calcium(II) ion hyaluronic acid QM/MM simulation biopolymer anorganska kemija bioanorganska kemija strukturna kemija biopolimeri hialuronska kislina struktura določevanje strukture molekul rentgenska strukturna analiza EXAFS vezave kovinskih ionov računalniška študija simulacija QM/MM polisaharidi bakrov(II) ion kalcijev(II) ion true false true Angleški jezik Slovenski jezik Članek v reviji 2021-09-03 11:34:12 2021-09-03 11:34:12 2022-09-08 04:09:00 0000-00-00 00:00:00 2012 0 0 Str. 12036-12045 iss. 9 Vol. 13 2012 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 546.562:546.41:544.1:004.4 1661-6596 10.3390/ijms130912036 36212485 RAZ_Tratar-Pirc_Elizabeta_2012.pdf RAZ_Tratar-Pirc_Elizabeta_2012.pdf 1 9BC76FB9142FEEE0431C04F51044CCD5 d0ddbcde4682ec37e3339d0f4e6bc56150ee2cd0d85a90faf669fca2b661cd17 2841d106-0c9a-11ec-a523-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=146514 https://www.mdpi.com/1422-0067/13/9/12036 0 107aac5a-0c9a-11ec-a523-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=146513 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0