ABINITIO STUDY OF THE HYDRATION OF CO2 BY CARBONIC-ANHYDRASE - A COMPARISON BETWEEN THE LIPSCOMB AND LINDSKOG MECHANISMS

The binding of CO2 to the biochemically active species EZn(II)-bound and the generation of the EZn(II)-bound HCO3- species via the Lipscomb and Lindskog mechanisms have been studied through ab initio calculations. It has been found that both mechanisms can be invoked to explain experimental data. Our results indicate that inclusions of environmental effects in the reaction coordinate are important in both mechanisms and are especially relevant in the case of the Lipscomb mechanism.