The
urease enzyme is commonly used in microbially induced carbonate
precipitation (MICP) and enzyme-induced carbonate precipitation (EICP)
to heal and strengthen soil. Improving our understanding of the adsorption
of the urease enzyme with various soil surfaces can lead to advancements
in the MICP and EICP engineering methods as well as other areas of
soil science. In this work, we use density functional theory (DFT)
to investigate the urease enzyme’s binding ability with four
common arid soil components: quartz, corundum, albite, and hematite.
As the urease enzyme cannot directly be simulated with DFT due to
its size, the amino acids comprising at least 5% of the urease enzyme
were simulated instead. An adsorption model incorporating the Gibbs
free energy was used to determine the existence of amino acid–mineral
binding modes. It was found that the nine simulated amino acids bind
preferentially to the different soil components. Alanine favors corundum,
glycine and threonine favor hematite, and aspartic acid favors albite.
It was found that, under the standard environmental conditions considered
here, amino acid binding to quartz is unfavorable. In the polymeric
form where the side chains would dominate the binding interactions,
hematite favors aspartic acid through its R–OH group and corundum
favors glutamic acid through its R–Ket group. Overall, our
model predicts that the urease enzyme produced by Sporosarcina
pasteurii can bind to various oxides found in arid soil through
its alanine, glycine, aspartic/glutamic acid, or threonine residues.