Custom-tailored adsorbers: A molecular dynamics study on optimal design of ion exchange chromatography material
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- 作者：Katharina M.H. Lang ; Jö ; rg Kittelmann ; Florian Pilgram ; Anna Osberghaus ; Jü ; rgen Hubbuch ; juergen.hubbuch@kit.edu" class="auth_mail" title="E-mail the corresponding author ;
- 关键词：Ligand density ; Ionic capacity ; Ion exchange chromatography ; Retention model ; Molecular models ; Molecular dynamics simulation
- 刊名：Journal of Chromatography A
- 出版年：2015
- 出版时间：25 September 2015
- 年：2015
- 卷：1413
- 期：Complete
- 页码：60-67
- 全文大小：1466 K
文摘
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We developed a predictive molecular dynamics (MD) tool for interaction simulations.
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The MD tool can handle non-standard residues in biomolecules.
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The MD tool is capable of predicting interactions and retention behavior.
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Ionic capacities could be depicted successfully in simulations.
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Simulations can be used as pre-experimental screening for adsorber optimization.