A computational study of calcium(II) and copper(II) ion binding to the hyaluronate molecule
ID Tratar-Pirc, Elizabeta (Author), ID Zidar, Jernej (Author), ID Bukovec, Peter (Author)

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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.

Keywords:copper(II) ion, calcium(II) ion, hyaluronic acid, QM/MM, simulation, biopolymer
Work type:Article
Typology:1.01 - Original Scientific Article
Organization:FKKT - Faculty of Chemistry and Chemical Technology
Publication status:Published
Publication version:Version of Record
Number of pages:Str. 12036-12045
Numbering:Vol. 13, iss. 9
PID:20.500.12556/RUL-129516 This link opens in a new window
ISSN on article:1661-6596
DOI:10.3390/ijms130912036 This link opens in a new window
COBISS.SI-ID:36212485 This link opens in a new window
Publication date in RUL:03.09.2021
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Record is a part of a journal

Title:International journal of molecular sciences
Shortened title:Int. j. mol. sci.
COBISS.SI-ID:36217605 This link opens in a new window


License:CC BY 3.0, Creative Commons Attribution 3.0 Unported
Description:You are free to reproduce and redistribute the material in any medium or format. You are free to remix, transform, and build upon the material for any purpose, even commercially. You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not apply legal terms or technological measures that legally restrict others from doing anything the license permits.
Licensing start date:20.09.2012

Secondary language

Keywords: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


Funder:ARRS - Slovenian Research Agency
Project number:P1-0012
Name:Molekulske simulacije, bioinformatika in načrtovanje zdravilnih učinkovin

Funder:ARRS - Slovenian Research Agency
Project number:P1-0134
Name:Kemija za trajnostni razvoj

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