Int. J. Mol. Sci. 2012, 13(9), 12036-12045; https://doi.org/10.3390/ijms130912036
A Computational Study of Calcium(II) and Copper(II) Ion Binding to the Hyaluronate Molecule
1
EN-FIST Centre of Excellence, Dunajska 156, Ljubljana SI-1000, Slovenia
2
Faculty of Chemistry and Chemical Technology, Aškerčeva 5, Ljubljana SI-1000, Slovenia
3
Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, #16-16 Connexis North, SG-138632, Singapore
4
National Institute of Chemistry, Hajdrihova 19, Ljubljana SI-1000, Slovenia
*
Authors to whom correspondence should be addressed.
Received: 8 June 2012 / Revised: 28 August 2012 / Accepted: 6 September 2012 / Published: 20 September 2012
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract
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. View Full-TextKeywords:
copper(II) ion; calcium(II) ion; hyaluronic acid; QM/MM; simulation; biopolymer
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Pirc, E.T.; Zidar, J.; Bukovec, P. A Computational Study of Calcium(II) and Copper(II) Ion Binding to the Hyaluronate Molecule. Int. J. Mol. Sci. 2012, 13, 12036-12045.
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