Over the past couple of decades, we have arrived at the point where we are
beginning to understand the mode of action of metaloenzymes and to use this
knowledge for designing small organometallic catalysts; i.e. biomimetics. Quantum
chemistry is an essential part of this process. However, due to methodical and technical
limitations, quantum mechanical studies are limited to small models of these huge
biosystems. This article attempts to bridge the fields of quantum chemistry and
biochemistry by illustrating some of the basic mechanisms by which nature
accomplishes catalysis. This chapter contains a critical discussion of the limitations of
quantum mechanical methods, the pitfalls one can encounter along the way and the
necessity for critical model evaluation.
Keywords: Allosteric enzymes, biomimetics, computational models, enzymatic
catalysis, metaloenzymes, mode of action, model of enzymatic catalysis, quantum
mechanics, sequential metaloenzymes, structure gradient model, superoxide
dismutasas, template metaloenzymes, yeast enolase.
