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Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations
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SYSNO ASEP 0492074 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations Author(s) Dubué-Dijon, E. (FR)
Delcroix, Pauline (UFCH-W)
Martinez-Seara, H. (FI)
Hladílková, J. (SE)
Coufal, P. (CZ)
Křížek, T. (CZ)
Jungwirth, P. (CZ)Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 122, č. 21 (2018), s. 5640-5648Number of pages 9 s. Language eng - English Country US - United States Keywords neutron scattering ; secretory granules ; aqueous solutions Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA16-01074S GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support UFCH-W - RVO:61388955 UT WOS 000434236900038 EID SCOPUS 85047989464 DOI 10.1021/acs.jpcb.7b12097 Annotation In the present study, we characterize the binding of divalent cations to insulin in aqueous salt solutions by means of capillary electrophoresis and molecular dynamics simulations. The results show a strong pH dependence. At low pH, at which all the carboxylate groups are protonated and the protein has an overall positive charge, all the cations exhibit only weak and rather unspecific interactions with insulin. In contrast, at close to neutral pH, when all the carboxylate groups are deprotonated and negatively charged, the charge-neutralizing effect of magnesium, calcium, and zinc, in particular, on the electrophoretic mobility of insulin is significant. This is also reflected in the results of molecular dynamics simulations showing accumulation of cations at the protein surface, which becomes smaller in magnitude upon effective inclusion of electronic polarization via charge rescaling. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2019
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