Interaction between β-Lactoglobuline and Weak Polyelectrolyte Chains: A Study Using Monte Carlo Simulation

Abstract

Complexation between the β-lactoglobulin and a weak acid polyelectrolyte (PE) has been studied using Monte Carlo simulations. Different coarse-grained models were used to represent the system, and two different acidic constants were used on the PE model. The protein−PE interaction is quantified considering the average PE monomers adsorbed on the protein as a function of pH. A maximum in the interaction between macromolecules was found, which is explained as a function of the titration behavior of the β-lactoglobuline and weak PE. We also found that there was a direct relation between the pH range of monomers adsorbed and the change on dissociation profile of the protein and weak PE compared to isolated conditions. The complexation of protein−PE increased both the dissociation degree of the PE chain and the protein net charge. This benefits the monomer adsorption on the protein surface.

Concentration of proteins and fat from whey by coacervation: Evaluation of its incorporation in bread

“…Considering that both APS are deprotonated and negatively charged in this pH range and that the proteins are positively charged, the electrostatic attraction seems to be the major responsibility of the APS‐WP interaction. In addition, the presence of APS in the medium may induce the protonation of ionizable groups in WP, displacing their acid‐base equilibrium and modifying, therefore, the WP net charge (Torres et al, 2019).…”

Purificación de proteínas de suero lácteo mediante coacervación con polielectrolitos: un estudio mediante el método de Monte Carlo

“…Cada esfera fue representada como una esfera rígida con su correspondiente carga eléctrica embebida en el centro y separadas una distancia 𝑙 0 . (P. Torres et al, 2017;P. B. Torres et al, 2019) Figura 1.…”

Modulation of the electrostatic potential around α-lactalbumin using oligoelectrolyte chains, pH and salt concentration

“…Monte Carlo simulations serve as a widely employed tool for gaining deeper insights into the behavior of macromolecules in the intricate process of complex coacervation involving proteins and polyelectrolytes. 28,[31][32][33][34][35] To conduct these investigations, small globular proteins such as lysozyme, a-lactalbumin, b-lactoglobulin, etc., were utilized and represented through various coarse-grained models. Numerous studies have explored the complex coacervation of b-lactoglobulin with different polyelectrolytes via computer simulations.…”