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    STUDIA CHEMIA - Issue no. 3 / 2008  
         
  Article:   CARBON DIOXIDE HIDRATION: MECHANISTIC LESSONS FROM ENZYMATIC SYSTEMS.

Authors:  RADU SILAGHI-DUMITRESCU, ANDRAS KALLAY. 		 
       
         
  Abstract:   Carbon dioxide is arguably one of the most significant challenges for bioremediation, given its involvement in global warming. One reaction that would remove CO2 from the atmosphere is hydration to bicarbonate. Living organisms have found a way to efficiently catalyze this reaction, employing the enzyme carbonic anhydrase, which employs a tetrahedral zinc active site. Here, we employ density functional (DFT) calculations in order to understand why nature has chosen this particular metal and this particular coordination geometry for CO2 hydration. We ask the question whether other metals, such as iron or cooper, would be able to catalyze the same reaction in coordination environments such as seen in other metalloproteins. We find that the key of the carbonic anhydrase reaction lies not so much in the choice of metal, as in geometrical elements which allow the metal-bound carbonate to become a proper product.

Keywords: carbon dioxide, carbonic anhydrase, density functional, hydration 		 
         
     
         
         
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