Predictive Tools in Protein Chromatography: Extension and Optimization of a Molecular Modeling Approach

The aim of this study was to increase the understanding of the binding behavior of biomolecules on different adsorbents. This ought to be used for prediction and problem analysis. The approach was to develop a molecular dynamics simulations tool, which represents both: the biomolecule and the ligand surface at the atomic level and realistically maps the interaction processes between them. Results were validated by corresponding laboratory experiments.