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Issue 19, 2012
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Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives

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Abstract

In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

Graphical abstract: Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives

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Publication details

The article was received on 14 Dec 2011, accepted on 24 Feb 2012 and first published on 27 Feb 2012


Article type: Perspective
DOI: 10.1039/C2DT12423H
Citation: Dalton Trans., 2012,41, 5754-5768
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    Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives

    T. A. Rokob, M. Srnec and L. Rulíšek, Dalton Trans., 2012, 41, 5754
    DOI: 10.1039/C2DT12423H

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