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Erschienen in:
2014 | OriginalPaper | Buchkapitel
Bioinorganic Reaction Mechanisms – Quantum Chemistry Approach
verfasst von : Tomasz Borowski, Ewa Broclawik
Erschienen in: Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes
Verlag: Springer Berlin Heidelberg
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This chapter is focused on applications of quantum chemical (QC) DFT methodology to study reaction mechanisms of metalloenzymes, emphasising new insights that could be obtained thanks to the computations and showing the limitations of the QC approach. Several case studies taken from authors’ research serve to explain and rationalize modelling protocols and to underline information provided by computations, which are not accessible from experiment. Case studies are assorted as to illustrate how the most likely mechanisms may be identified among mechanistic proposals. It is also highlighted how deliberate model constructing and probing various scenarios and/or electronic states help in identifying key factors ruling enzymatic reactions.We hope also to make it definitely clear that the credibility of theoretical modeling still relies heavily on chemical knowledge, intuition as well as on experience of the researcher.