A comprehensive molecular dynamics approach to protein retention modeling in ion exchange chromatography

• Published in: Journal of Chromatography A Vol. 1381; pp. 184 - 193
• Main Authors: Lang, Katharina M.H., Kittelmann, Jörg, Dürr, Cathrin, Osberghaus, Anna, Hubbuch, Jürgen
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 13.02.2015
• Subjects: adsorbents; Adsorption; Anion exchanging; Arginine - chemistry; aspartic acid; Aspartic Acid - chemistry; Binding; Cation exchanging; cations; Chromatography; Chromatography, Ion Exchange - methods; Computer simulation; Exchange; Glutamic Acid - chemistry; Ion exchange chromatography; Lactalbumin - chemistry; Light; Molecular dynamics; Molecular Dynamics Simulation; Molecular models; Monte Carlo Method; Non-standard residues; PDB preprocessing; Phospholipases A2 - chemistry; Proteins; Proteins - chemistry; Retention model; Ribonuclease, Pancreatic - chemistry; Scattering, Radiation; Sepharose - chemistry; simulation models; Molecular models; Molecular dynamics simulation; Retention model; PDB preprocessing; Non-standard residues; Ion exchange chromatography
• ISSN: 0021-9673; 1873-3778
• DOI: 10.1016/j.chroma.2015.01.018

•We developed a predictive molecular dynamics (MD) tool for interaction simulations.•The MD tool can handle non-standard residues in biomolecules.•The MD tool is capable of predicting interactions and retention behavior.•Interaction areas on cation exchangers are defined by arginines.•Interaction ar...