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- W3177863721 endingPage "624" @default.
- W3177863721 startingPage "617" @default.
- W3177863721 abstract "The enzyme carbon monoxide dehydrogenase is capable of efficiently converting $$hbox {CO}_{2}$$ to CO and, therefore, can enable an affordable $$hbox {CO}_{2}$$ recycling strategy. The reduction of $$hbox {CO}_{2}$$ occurs at a peculiar nickel–iron–sulfur cluster, following a mechanism that remains little understood. In this study, we have used ab initio molecular dynamics simulations to explore the free energy landscape of the reaction. We predict the existence of a COOH ligand that strongly interacts with the surrounding protein residues and favours a mechanism where a $$hbox {H}_{2}hbox {O}$$ molecule is eliminated before CO. We have taken advantages of the insights offered by our simulations to revisit the catalytic mechanism and the role of the residues surrounding the active centre in particular, thus assisting in the design of inorganic catalysts that mimic the enzyme." @default.
- W3177863721 created "2021-07-19" @default.
- W3177863721 creator A5049498785 @default.
- W3177863721 date "2021-07-13" @default.
- W3177863721 modified "2023-09-27" @default.
- W3177863721 title "Residues surrounding the active centre of carbon monoxide dehydrogenase are key in converting CO2 to CO" @default.
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- W3177863721 doi "https://doi.org/10.1007/s00775-021-01878-4" @default.
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