Cold-set whey protein microgels as pH modulated immobilisation matrices for charged bioactives

Egan, Thelma; O’Riordan, Dolores; O’Sullivan, M.; Jacquier, Jean-Christophe

doi:10.1016/j.foodchem.2014.01.109

Cited by 31 publications

(17 citation statements)

References 28 publications

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“…They could also be obtained from experiments. Following Egan and co-workers, 62 the estimated analytical free energy as given by eqn (4) is normalized from 0 to 1 for the purpose of preparing an analytical prediction model for the maximum interaction over the studied pH range. 61 Considering the elongated shape of the NTD, we used d = r ij here.…”

Section: Analytical Estimatesmentioning

confidence: 99%

Electrostatics analysis of the mutational and pH effects of the N-terminal domain self-association of the major ampullate spidroin

et al. 2016

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Spider silk is a fascinating material combining mechanical properties such as maximum strength and high toughness comparable or better than man-made materials, with biocompatible degradability characteristics. Experimental measurements have shown that pH triggers the dimer formation of the N-terminal domain (NTD) of the major ampullate spidroin 1 (MaSp 1). A coarse-grained model accounting for electrostatics, van der Waals and pH-dependent charge-fluctuation interactions, by means of Monte Carlo simulations, gave us a more comprehensive view of the NTD dimerization process. A detailed analysis of the electrostatic properties and free energy derivatives for the NTD homoassociation was carried out at different pH values and salt concentrations for the protein wild type and for several mutants. We observed an enhancement of dipole-dipole interactions at pH 6 due to the ionization of key amino acids, a process identified as the main driving force for dimerization. Analytical estimates based on the DVLO theory framework corroborate our findings. Molecular dynamics simulations using the OPEP coarse-grained force field for proteins show that the mutant E17Q is subject to larger structural fluctuations when compared to the wild type. Estimates of the association rate constants for this mutant were evaluated by the Debye-Smoluchowski theory and are in agreement with the experimental data when thermally relaxed structures are used instead of the crystallographic data. Our results can contribute to the design of new mutants with specific association properties.

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Section: Analytical Estimatesmentioning

confidence: 99%

Electrostatics analysis of the mutational and pH effects of the N-terminal domain self-association of the major ampullate spidroin

et al. 2016

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“…; Egan et al . ). However, the physical nature of hydrogel delivery forms could limit their incorporation in some food matrices.…”

Section: Introductionmentioning

confidence: 97%

“…Entrapment of iron into a protein gel network has been utilised to overcome problems encountered with its direct utilisation (Gunasekaran et al 2007;Egan et al 2014). However, the physical nature of hydrogel delivery forms could limit their incorporation in some food matrices.…”

Section: Introductionmentioning

confidence: 99%

Iron‐encapsulated cold‐set whey protein isolate gel powder ‐ Part 2: Effect of iron fortification on sensory and storage qualities of Yoghurt

Bagci

Gunasekaran

2016

Int J of Dairy Tech

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Iron was incorporated at 20–60 mg/kg of yoghurt using iron‐encapsulated cold‐set whey protein isolate gel powder (WPI‐Fe) and by direct addition of ferrous sulphate solution. The changes in physicochemical and sensory qualities of the yoghurt samples were determined over 14 days of storage. Quality attributes of the yoghurt fortified using WPI‐Fe particles at up to 60 mg iron/kg were similar to those of unfortified control samples, especially in terms of colour and flavour, while the samples fortified by direct addition of ferrous sulphate exhibited noticeable adverse effects even at 20 mg iron/kg.

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“…Other common examples of processes controlled by pH include protein/RNA stability and folding, (Stigter and Dill 1990;Garcia-Moreno 1995;Harano and Kinoshita 2006;Tang et al 2007;Thaplyal and Bevilacqua 2014) regulation through conformational switches, (Lizatović et al 2016) amyloid formation, (Enciso et al 2013) proteinpolyelectrolyte association, (Barroso da Silva and Jönsson 2009;Stoll 2014) protein-nanoparticle interactions (Chen et al 2011;Barroso da Silva et al 2014) protein-protein complexation (Sheinerman et al 2000;Lund and Jönsson 2013;Delboni and Barroso da Silva 2016) and protein-RNA interactions (Ye et al 2003;Koukiekolo et al 2007; Barroso da Silva et al 2017c). All these biomolecular systems are of importance too in many technological systems in food, brewing, pharma, bioseparations, and biomaterials in general (Chen et al 2011;Steiner et al 2011;Egan et al 2014; Barroso da Wagoner et al 2016).…”

Section: Introductionmentioning

confidence: 99%

Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems

daSilva

Dias

2017

Biophys Rev

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pH is a critical parameter for biological and technological systems directly related with electrical charges. It can give rise to peculiar electrostatic phenomena, which also makes them more challenging. Due to the quantum nature of the process, involving the forming and breaking of chemical bonds, quantum methods should ideally by employed. Nevertheless, due to the very large number of ionizable sites, different macromolecular conformations, salt conditions, and all other charged species, the CPU time cost simply becomes prohibitive for computer simulations, making this a quite complex problem. Simplified methods based on Monte Carlo sampling have been devised and will be reviewed here, highlighting the updated state-ofthe-art of this field, advantages, and limitations of different theoretical protocols for biomolecular systems (proteins and nucleic acids). Following a historical perspective, the discussion will be associated with the applications to protein interactions with other proteins, polyelectrolytes, and nanoparticles.

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Cold-set whey protein microgels as pH modulated immobilisation matrices for charged bioactives

Cited by 31 publications

References 28 publications

Electrostatics analysis of the mutational and pH effects of the N-terminal domain self-association of the major ampullate spidroin

Electrostatics analysis of the mutational and pH effects of the N-terminal domain self-association of the major ampullate spidroin

Iron‐encapsulated cold‐set whey protein isolate gel powder ‐ Part 2: Effect of iron fortification on sensory and storage qualities of Yoghurt

Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems

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