title: Custom-tailored adsorbers: A molecular dynamics study on optimal design of ion exchange chromatography material.
abstract: The performance of functionalized materials, e.g., ion exchange resins, depends on multiple resin characteristics, such as type of ligand, ligand density, the pore accessibility for a molecule, and backbone characteristics. Therefore, the screening and identification process for optimal resin characteristics for separation is very time and material consuming. Previous studies on the influence of resin characteristics have focused on an experimental approach and to a lesser extent on the mechanistic understanding of the adsorption mechanism. In this in silico study, a previously developed molecular dynamics (MD) tool is used, which simulates any given biomolecule on resins with varying ligand densities. We describe a set of simulations and experiments with four proteins and six resins varying in ligand density, and show that simulations and experiments correlate well in a wide range of ligand density. With this new approach simulations can be used as pre-experimental screening for optimal adsorber characteristics, reducing the actual number of screening experiments, which results in a faster and more knowledge-based development of custom-tailored adsorbers.
authors: Section IV: Biomolecular Separation Engineering, Institute of Process Engineering in Life Sciences, Karlsruhe Institute of Technology (KIT), Engler-Bunte-Ring 1, 76131 Karlsruhe, Germany.
authors: Katharina M H
authors: KM
authors: Lang
authors: Section IV: Biomolecular Separation Engineering, Institute of Process Engineering in Life Sciences, Karlsruhe Institute of Technology (KIT), Engler-Bunte-Ring 1, 76131 Karlsruhe, Germany.
authors: Jörg
authors: J
authors: Kittelmann
authors: Section IV: Biomolecular Separation Engineering, Institute of Process Engineering in Life Sciences, Karlsruhe Institute of Technology (KIT), Engler-Bunte-Ring 1, 76131 Karlsruhe, Germany.
authors: Florian
authors: F
authors: Pilgram
authors: Section IV: Biomolecular Separation Engineering, Institute of Process Engineering in Life Sciences, Karlsruhe Institute of Technology (KIT), Engler-Bunte-Ring 1, 76131 Karlsruhe, Germany.
authors: Anna
authors: A
authors: Osberghaus
authors: Section IV: Biomolecular Separation Engineering, Institute of Process Engineering in Life Sciences, Karlsruhe Institute of Technology (KIT), Engler-Bunte-Ring 1, 76131 Karlsruhe, Germany. Electronic address: juergen.hubbuch@kit.edu.
authors: Jürgen
authors: J
authors: Hubbuch
mesh_terms: D000327:Adsorption; D002852:Chromatography, Ion Exchange / Q000379:methods*; D003198:Computer Simulation; D007475:Ion Exchange Resins / Q000737:chemistry*; D008024:Ligands; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000032:analysis
chemical_list: D007475:Ion Exchange Resins; D008024:Ligands; D011506:Proteins
keywords: Ion exchange chromatography; Ionic capacity; Ligand density; Molecular dynamics simulation; Molecular models; Retention model