Monte Carlo simulations of flexible polyanions complexing with whey proteins at their isoelectric point

The complexation of globular proteins with flexible polyelectrolytes with homogeneous, oppositely charged spheres was discussed using Monte Carlo simulations. The proteins were considered at their respective isoelectric points. A coarse-grained model of the protein shape was also considered in order to take into account the protein excluded volume. A simple statistical analysis of the surface charge density was found sufficient for identifying potential polyelectrolyte binding regions. The protein-only approach identified only possible regions of polyelectrolyte binding, and did not account for any of the polyelectrolyte properties tha influenced binding.