Carboxylate Ion Pairing with Alkali-Metal Ions for β-Lactoglobulin and Its Role on Aggregation and Interfacial Adsorption.

Journal article


Publication Details

Author(s): Beierlein F, Clark T, Braunschweig B, Engelhardt K, Glas L, Peukert W
Journal: Journal of Physical Chemistry B
Publisher: American Chemical Society
Publication year: 2015
Volume: 119
Journal issue: 17
Pages range: 5505-5517
ISSN: 1520-6106
eISSN: 1520-5207
Language: English


Abstract


We report a combined experimental and computational study of the whey protein beta-lactoglobulin (BLG) in different electrolyte solutions. Vibrational sum-frequency generation (SFG) and ellipsometry were used to investigate the molecular structure of BLG modified airwater interfaces as a function of LiCl, NaCl, and KCl concentrations. Molecular dynamics (MD) simulations and thermodynamic integration provided details of the ion pairing of protein surface residues with alkali-metal cations. Our results at pH 6.2 indicate that BLG at the airwater interface forms mono- and bilayers preferably at low and high ionic strength, respectively. Results from SFG spectroscopy and ellipsometry are consistent with intimate ion pairing of alkali-metal cations with aspartate and glutamate carboxylates, which is shown to be more effective for smaller cations (Li+ and Na+). MD simulations show not only carboxylatealkali-metal ion pairs but also ion multiplets with the alkali-metal ion in a bridging position between two or more carboxylates. Consequently, alkali-metal cations can bridge carboxylates not only within a monomer but also between monomers, thus providing an important dimerization mechanism between hydrophilic surface patches



FAU Authors / FAU Editors

Beierlein, Frank Dr.
Computer-Chemie-Centrum
Braunschweig, Björn Dr.
Lehrstuhl für Feststoff- und Grenzflächenverfahrenstechnik
Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Engelhardt, Kathrin
Lehrstuhl für Feststoff- und Grenzflächenverfahrenstechnik
Glas, Lena
Lehrstuhl für Feststoff- und Grenzflächenverfahrenstechnik
Peukert, Wolfgang Prof. Dr.-Ing.
Lehrstuhl für Feststoff- und Grenzflächenverfahrenstechnik


How to cite

APA:
Beierlein, F., Clark, T., Braunschweig, B., Engelhardt, K., Glas, L., & Peukert, W. (2015). Carboxylate Ion Pairing with Alkali-Metal Ions for β-Lactoglobulin and Its Role on Aggregation and Interfacial Adsorption. Journal of Physical Chemistry B, 119(17), 5505-5517. https://dx.doi.org/10.1021/acs.jpcb.5b01944

MLA:
Beierlein, Frank, et al. "Carboxylate Ion Pairing with Alkali-Metal Ions for β-Lactoglobulin and Its Role on Aggregation and Interfacial Adsorption." Journal of Physical Chemistry B 119.17 (2015): 5505-5517.

BibTeX: 

Last updated on 2018-19-04 at 03:18