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  4. Molecular Dynamics Simulations of a Binary Protein Mixture Adsorption onto Ion-Exchange Adsorbent
 
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Molecular Dynamics Simulations of a Binary Protein Mixture Adsorption onto Ion-Exchange Adsorbent

Publikationstyp
Journal Article
Date Issued
2015-02-25
Sprache
English
Author(s)
Liang-Schenkelberg, Juan  
Systemverfahrenstechnik V-4  
Fieg, Georg  
Systemverfahrenstechnik V-4  
Jakobtorweihen, Sven  
Thermische Verfahrenstechnik V-8  
TORE-URI
http://hdl.handle.net/11420/7092
Journal
Industrial & engineering chemistry research  
Volume
54
Issue
10
Start Page
2794
End Page
2802
Citation
Industrial and Engineering Chemistry Research 10 (54): 2794-2802 (2015)
Publisher DOI
10.1021/ie504374x
Scopus ID
2-s2.0-84925250438
Publisher
American Chemical Society
Molecular dynamics (MD) simulations with a coarse-grained model are applied to investigate the binary adsorption of proteins onto an ion-exchange chromatographic medium. In particular, the adsorption of human serum albumin (HSA) and bovine hemoglobin (bHb) on the anion exchanger Q Sepharose FF is studied. Simulations with different initial orientations of the proteins and different protein-protein distances are carried out over a 2000 ns time scale. The protein-ligand potential energies and protein-ligand minimum distances are analyzed, and stable adsorption of HSA but no stable adsorption of bHb is observed. Interactions between HSA and bHb as well as a coupled movement of these two proteins are observed in all simulations. Because of the interaction between these two proteins, their rotations and adjustments to reach a favorable adsorption configuration are hindered. The competition is further indicated by changing adsorption sites on the HSA surface. The interaction and aggregation of the two proteins are investigated in detail.
DDC Class
530: Physik
600: Technik
620: Ingenieurwissenschaften
More Funding Information
German Research Foundation (DFG)
Grant No. FI-1452/7-1
TUHH
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