原创力文档a computational study of calcium(ii) and copper(ii) ion binding to the hyaluronate molecule计算的研究(ii)和铜(ii)钙离子结合透明质酸盐分子.pdfVIP
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a computational study of calcium(ii) and copper(ii) ion binding to the hyaluronate molecule计算的研究(ii)和铜(ii)钙离子结合透明质酸盐分子
Int. J. Mol. Sci. 2012, 13, 12036-12045; doi:10.3390/ijms130912036
OPEN ACCESS
International Journal of
Molecular Sciences
ISSN 1422-0067
/journal/ijms
Article
A Computational Study of Calcium(II) and Copper(II) Ion
Binding to the Hyaluronate Molecule
Elizabeta Tratar Pirc 1,2,*, Jernej Zidar 1,3,4,* and Peter Bukovec 1,2
1 EN-FIST Centre of Excellence, Dunajska 156, Ljubljana SI-1000, Slovenia;
E-Mail: peter.bukovec@fkkt.uni-lj.si
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;
E-Mails: elizabeta.tratar-pirc@fkkt.uni-lj.si (E.T.P.); zidarj@.sg (J.Z.);
Tel.: +386-1-2419-186 (E.T.P.); Fax: +386-1-2419-220 (E.T.P.).
Received: 8 June 2012; in revised form: 28 August 2012 / Accepted: 6 September 2012 /
Published: 20 September 2012
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 c
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