Development and experimental validation of a molecular dynamic simulation method to predict adsorption isotherms of proteins

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The production of proteins as biopharmaceuticals is a significant and growing branch of the pharmaceutical industry. According to the state of the art for such processes, product purification is carried out via various chromatographic methods. Their development is based on extensive and complex experimental work. In this project, experimental methods and molecular dynamic (MD) simulations will be closely intertwined to describe the ion-exchange adsorption of proteins. A comprehensive experimental characterization of existing adsorbents as well as the description of existing adsorption properties will be performed. In parallel, MD simulations of adsorption are performed and the descriptive parameters of protein adsorption are determined using the SMA model as an example. This provides the basis for subsequent description of an optimized adsorbent structure.Within this research project, MD methods are successfully applied to describe the ion-exchange adsorption of proteins. Therefore, a validated model for the complete description of an adsorption isotherm at different process parameters will be developed. This will allow for the complete prediction of the adsorption isotherms of proteins in silico for the first time. Furthermore, individual interaction centers on the model proteins are characterized, in order to describe new adsorbents with improved adsorption properties.