Abstract
The current state of the use of computational methods to contribute to an understanding of the mechanism of [Fe]-, [Ni–Fe]-, and [Fe–Fe]-hydrogenases is reviewed. An outline of the computational methods, particularly density functional theory and hybrid quantum mechanical/molecular mechanical methods, is given. It is shown that computations can help to identify the species present along the reaction pathways, along with their electronic structure, and can provide information that is difficult or impossible to obtain from experiments. The alternative mechanisms that have been suggested for these important enzymes by a combination of computations and experiment are reviewed.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
