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

doi:10.1007/s11705-013-1357-y

Front Chem Sci Eng

2013, Vol. 7

Issue (4) : 456-463 https://doi.org/10.1007/s11705-013-1357-y

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(

)

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

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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.

Keywords adsorption desorption irreversibility protein conformational transition molecular dynamics simulation

Corresponding Author(s): SUN Yan,Email:ysun@tju.edu.cn

Issue Date: 05 December 2013

Cite this article:

Lin ZHANG,Yan SUN. Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics simulations[J]. Front Chem Sci Eng, 2013, 7(4): 456-463.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-013-1357-y
https://academic.hep.com.cn/fcse/EN/Y2013/V7/I4/456

Fig.1 HCIC adsorbent pore model (a) CL2 and (b) CL4. The topology of ligand is shown on the top while the surface morphology of the equilibrated adsorbent pore is shown on the bottom. Beads H1, H2 and H3 of the ligands are shown in green whereas bead HQ is shown in yellow. The matrix beads are shown in purple. Only a part of the adsorbent pore is shown for a clearer view

Fig.2 Adsorption behavior in CL2. The changes of , , and with time are shown in (a), and the corresponding snapshots at the time points marked in (a) are shown in (b)

Fig.3 Adsorption behavior in CL4. The changes of , , and with time are shown in (a), and the corresponding snapshots at the time points marked in (a) are shown in (b)

Tab.1 Protein behavior in adsorption and desorption processes

Fig.4 Free energy map for adsorption plotted as a function of protein-ligand interaction energy and protein-ligand distance in (a) CL2, and (b) CL4. The free energies are shown in different colors. The desorbed, transition, and adsorbed regions are marked by violet, black, and dark yellow, respectively. The average free energy values in these regions are shown in the insets

Fig.5 (a) Fractions of proteins in different conformations and (b) distribution of unfolded proteins during adsorption within an adsorbent pore

Tab.2 Nomenclature

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