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Updated: Mar 31, 2026

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
Published on: April 26, 2024
Using MD Simulations to Understand the Impact of Directed Evolution on Oxygen Affinity in Amine Oxidases
Christopher R Field1, Rowan Lindeque2, Jonathan P Dolan3
1Future Biomanufacturing Research Hub, Manchester Institute of Biotechnology, Department of Chemistry, School of Natural Sciences, University of Manchester, Manchester, UK.
Abstract:
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.
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