CHAPTER 3: Theory Related to [FeFe]- and [NiFe]-hydrogenases: Stereoelectronic Properties, H-cluster Oxidation, and Mechanisms for Increasing Oxygen Tolerance
-
Published:19 Mar 2018
-
R. Breglia, L. De Gioia, C. Greco, and M. Bruschi, in Microalgal Hydrogen Production: Achievements and Perspectives, ed. M. Seibert and G. Torzillo, The Royal Society of Chemistry, 2018, pp. 67-106.
Download citation file:
Over the last decades, significant efforts have been made to ascertain the catalytic mechanisms of the different hydrogenases and to gain insights into their properties and tolerance to oxidation by O2. Important contributions to knowledge of the properties and reactivity of these relevant biomolecules has been facilitated by ‘in silico’ techniques, which have often proven essential to complement experimental results. This chapter reports on the main contributions of quantum chemistry to the characterization of key forms of the enzymes, and the elucidation of reaction pathways and catalytic mechanisms are presented.
