RESEARCH ARTICLE

Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics simulations

  • Lin ZHANG 1,2 ,
  • Yan SUN , 1,2
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  • 1. Department of Biochemical Engineering and Key Laboratory of Systems Bioengineering of the Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
  • 2. Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, China

Received date: 02 Aug 2013

Accepted date: 21 Sep 2013

Published date: 05 Dec 2013

Copyright

2014 Higher Education Press and Springer-Verlag Berlin Heidelberg

Abstract

Hydrophobic charge induction chromatography (HCIC) is a mixed-mode chromatography which is advantageous for high adsorption capacity and facile elution. The effect of the ligand chain length on protein behavior in HCIC was studied. A coarse-grain adsorbent pore model established in an earlier work was modified to construct adsorbents with different chain lengths, including one with shorter ligands (CL2) and one with longer ligands (CL4). The adsorption, desorption, and conformational transition of the proteins with CL2 and CL4 were examined using molecular dynamics simulations. The ligand chain length has a significant effect on both the probability and the irreversibility of the adsorption/desorption. Longer ligands reduced the energy barrier of adsorption, leading to stronger and more irreversible adsorption, as well as a little more unfolding of the protein. The simulation results elucidated the effect of the ligand chain length, which is beneficial for the rational design of adsorbents and parameter optimization for high-performance HCIC.

Cite this article

Lin ZHANG , Yan SUN . Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics simulations[J]. Frontiers of Chemical Science and Engineering, 2013 , 7(4) : 456 -463 . DOI: 10.1007/s11705-013-1357-y

Acknowledgments

This work was supported by the Natural Science Foundation of China (Grant Nos. 21236005 and 21006069), the Natural Science Foundation of Tianjin (13JCZDJC31100), the Key Technologies R&D Program of International Cooperation of Tianjin, China (11ZCGHHZ00600), and the Innovation Foundation of Tianjin University.
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