Using MD Simulations to Understand the Impact of Directed Evolution on Oxygen Affinity in Amine Oxidases

Mutants of the amine oxidase from Aspergillus niger were tested to ascertain the need for molecular oxygen across the family of mutant enzymes. Two of the variants were selected, namely D5 and D11, which had 5 and 10 mutations, respectively, versus the wild type. Experimental observations showed a difference in oxygen requirements between variants. Molecular dynamics simulations were then used to give a potential explanation for this difference in observed activity at a molecular level.