A Computational Study of Calcium(II) and Copper(II) Ion Binding to the Hyaluronate Molecule

International Journal of Molecular Sciences

Elizabeta Tratar Pirc¹  Jernej Zidar¹ 

[1] EN-FIST Centre of Excellence, Dunajska 156, Ljubljana SI-1000, Slovenia; E-Mail:

关键词: copper(II) ion;    calcium(II) ion;    hyaluronic acid;    QM/MM;    simulation;    biopolymer;   

DOI  :  10.3390/ijms130912036

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.