A Laboratory-free Approach - In Silico Prediction

Examples of FenSn clusters synthesized in the laboratory from an iron(II) salt reacted with simple thiol ligands and sulfide ion. 

More extensive examples can be found in specialist texts dedicated to bioinorganic chemistry. It is not the intent to do more here than present some highlights of this increasingly important field of coordination chemistry, sufficient to represent the field and link it to the more traditional aspects of the subject. 

The initial expansion of interest in model compounds just predated the rapid rise in computing power. This later development meant that three-dimensional computer modelling of compounds could at last be achieved at a rate that made it practicable. The development in computer speed gave rise to a parallel development of sophisticated computer software for 

The simplest approach to modelling treats molecules as solid spheres of characteristic radii joined by springs of characteristic length, with the classical Hooke s Law dominant in the development of predictive equations for what is called molecular modelling. This very classical, contrived approach has proved both resilient and surprisingly useful. Perhaps our capacity, using electron microscopy, to at last see individual atoms, which appear for all the world as spheres, provides some justification of the simplicity of this approach. This 

Comparison of the zinc(II) ion environment of the enzyme carbonic anhydrase and of a small molecule model that employs a triaza-macrocycle to supply the N-donor ligand set. 

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