Bioinorganic Reaction Mechanisms—Quantum Chemistry Approach

  • Tomasz BorowskiEmail author
  • Ewa BroclawikEmail author
Part of the Springer Series on Bio- and Neurosystems book series (SSBN, volume 8)


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. It is hoped this contribution clarified that credibility of the results relies heavily on chemical knowledge, intuition as well as on experience of the researcher.



This research project was supported by grant No. UMO-2011/01/B/ST4/02620 from the National Science Centre, Poland, and partly supported by grants: POKL.04.0101-00-434/08-00, 2011/01/N/ST4/02330 and, Kraków Interdisciplinary Ph.D.-Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme co-financed by the EU European Regional Development Fund.


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Authors and Affiliations

  1. 1.Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of SciencesKrakowPoland

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