Simulation insights into the lipase adsorption on zeolitic imidazolate framework-8

Area of Science:

• Materials Science
• Biochemistry
• Computational Chemistry

Background:

• Zeolitic imidazolate frameworks (ZIFs) are emerging as matrices for biomolecule immobilization.
• Understanding enzyme behavior within ZIFs is key for developing advanced immobilization techniques.

Purpose of the Study:

• To investigate the adsorption and conformational behavior of Candida rugose lipase (CRL) on different ZIF-8 surfaces.
• To determine factors influencing enzyme catalytic activity upon immobilization within ZIFs.

Main Methods:

• Utilized parallel tempering Monte Carlo and all-atom molecular dynamics simulations.
• Studied CRL adsorption on neutral, carboxylated (ZIF-8-COOH), and aminated (ZIF-8-NH2) ZIF-8 surfaces.

Main Results:

• CRL adsorbed on all ZIF-8 surfaces, exhibiting ordered orientation on charged surfaces.
• ZIF-8-NH2 demonstrated potential for maximizing CRL catalytic activity.
• The native conformation of CRL was preserved across all tested ZIF-8 surfaces due to surface water content.

Conclusions:

• ZIF-8, particularly ZIF-8-NH2, is a promising material for enzyme immobilization.
• Simulation results offer theoretical support for applying porous materials in enzyme immobilization strategies.