Journal
AICHE JOURNAL
Volume 61, Issue 6, Pages 2035-2047Publisher
WILEY
DOI: 10.1002/aic.14805
Keywords
protein purification; hydrophobic charged induction chromatography; protein adsorption; molecular simulation; coarse-graining; protein orientation
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Funding
- National Key Basic Research Program of China [2013CB733500]
- National Natural Science Foundation of China [21376089, 91334202]
- Guangdong Science Foundation [S2011010002078, 2014A030312007]
- Fundamental Research Funds for the Central Universities [SCUT-2013ZM0073]
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Mesoscopic coarse-grained simulations are adopted to investigate interfacial mechanisms of hydrophobic charged induction chromatography for protein purification by regulating pH. Simulations results indicate that: (i) lysozyme can be adsorbed mainly with top end-on and bottom end-on orientation on hydrophobic surfaces, dominated by the two hydrophobic regions located at both ends of lysozyme's long axis. Elution from the top end-on orientation is more difficult than that from the bottom end-on orientation; (ii) a higher ligand density can get a faster adsorption rate and stronger adsorption. Interestingly, the effect of ligand density on the desorption is mainly determined by the distribution probability of the positively charged groups of ligands; (iii) a higher ionic strength can lead to a wider orientation distribution, a stronger adsorption and a lower elution rate. This work might provide an efficient way to optimize the operating conditions and designing novel ligands. (c) 2015 American Institute of Chemical Engineers AIChE J, 61: 2035-2047, 2015
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