Understanding structure-function relationship in enzymes by designing artificial enzymes

We propose to study how the protein environment affects functionality by designing an artificial enzyme. We will investigate the artificial enzyme Rh-LmrR which comprises an Rh-based molecular complex covalently bound to the LmrR protein scaffold. This enzyme converts CO2 to formate in aqueous solution. We will use computational chemistry tools to understand how the protein scaffold activates the molecular complex in water and then redesign the enzyme for higher activity.