Investigation of enzymatic mediated CO2 capture : A computational study of enzymatic systems

Abstract: Enzymes converting CO2 can be helpful with battling today’s environmental problems with global warming due to greenhouse gases. It can also contribute to make industrial processes cheaper and cleaner. During this project, enzymes have been studied to understand the process better. Two types of enzymes have been studied, formate dehydrogenases and carbonic anhydrases. Amongst these, formate dehydrogenase was chosen to continue working with, using the crystal structure PDB ID 2NAD. The protein was studied with YASARA, and molecular docking was performed, with 2NAD as the target and hydrogen carbonate as the ligand. Both automatic and manual docking was used, with manual docking being the only that yielded favorable results. The protein was mutated to enhance affinity for the hydrogen carbonate, which proved successful. It was concluded that the hydrogen carbonate was too small to yield a successful automatic docking, but that manual docking worked. It was also shown that the interactions between the hydrogen carbonate and 2NAD was affected by pH, and that the affinity was improved by mutating the protein, making the configuration more stable.