Advances in Mathematical Chemistry and Applications

Volume: 2

Indexed in: Book Citation Index, Science Edition, EBSCO, Ulrich's Periodicals Directory

“Advances in Mathematical Chemistry and Applications, Volume 2” highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry. This volume is ...
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Designing Models for Metalloenzymes

Pp. 243-264 (22)

DOI: 10.2174/9781681080529115020015

Author(s): James F. Weston


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.


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.