Abstract
This work studies α-lactalbumin adsorption on a charged substrate using Monte Carlo simulation. The protein is represented by a coarse-grained model with enough components as to reproduce the complex behavior of α-lactalbumin on electrically-charged substrates. The simulation results in particular can reproduce protein adsorption when both the protein and the substrate are negatively charged. The energetic and entropic contributions to the free energy of the adsorption process are estimated and analyzed. The effects of the charge regulation mechanism, the localization of titratable groups in α-lactalbumin as well as the distribution of small ions around the interface are studied in detail. Both the asymmetrical distribution of the charged groups of the protein and the counterion distribution play predominant roles in α-lactalbumin adsorption on a substrate with the same sign of electrical charge.
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