Preferential Adsorption of Prominent Amino Acids in the Urease Enzyme of Sporosarcina pasteurii on Arid Soil...

Area of Science:

• Soil Science
• Biogeochemistry
• Materials Science

Background:

• Urease enzyme is crucial for soil strengthening via microbially induced carbonate precipitation (MICP) and enzyme-induced carbonate precipitation (EICP).
• Understanding urease enzyme adsorption on soil surfaces is key to optimizing soil engineering applications.

Purpose of the Study:

• Investigate the binding of urease enzyme components with common arid soil minerals using computational methods.
• Determine specific amino acid-mineral interactions to predict urease enzyme adsorption behavior.

Main Methods:

• Density Functional Theory (DFT) was employed to simulate interactions between key amino acids and mineral surfaces.
• An adsorption model incorporating Gibbs free energy was used to assess binding affinities.
• Simulations focused on amino acids constituting at least 5% of the urease enzyme structure.

Main Results:

• Specific amino acids showed preferential binding to different minerals: alanine to corundum, glycine/threonine to hematite, and aspartic acid to albite.
• Amino acid binding to quartz was found to be unfavorable under the simulated conditions.
• In polymeric simulations, hematite favored aspartic acid, and corundum favored glutamic acid.

Conclusions:

• The urease enzyme from *Sporosarcina pasteurii* can effectively bind to various arid soil oxides.
• Binding occurs through specific residues including alanine, glycine, aspartic/glutamic acid, and threonine.
• Findings provide insights into enzyme-mineral interactions for improved soil science and engineering applications.