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

ChemistryOpen - 1 Apr 2026

Field Christopher R, Lindeque Rowan, Dolan Jonathan P, Østerby Madsen Julie, Hay Sam, Turner Nicholas J, Woodley John M, Cosgrove Sebastian C

Abstract excerpt

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...

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PMID: 41906660
DOI: 10.1002/open.70164
PMCID: PMC13140974

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