Surface charge distribution: a key parameter for understanding protein behavior in chromatographic processes

Multi-component adsorption of proteins still requires a better understanding of local phenomena to improve the development of predictive models. In this work, all-atom Molecular Dynamics (MD) simulations were used to investigate the influence of protein charge distribution on the adsorption capacity. The simultaneous adsorption of alpha-chymotrypsin and lysozyme on a cation exchanger, SP Sepharose FF, was studied through MD simulations and compared to macroscopic isotherm experiments. It appears that the charge distribution is a relevant information to better understand specific phenomena, such as a multilayer adsorption caused by the particular electrostatic profile of alpha-chymotrypsin. Therefore, MD simulations seem to be an interesting way to visualize and highlight these behaviors. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study investigated the influence of protein charge distribution on adsorption capacity using all-atom Molecular Dynamics simulations. The results showed that charge distribution is relevant for understanding specific phenomena, such as multilayer adsorption. MD simulations were found to be an interesting way to visualize and highlight these behaviors.