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Computational Studies: Chemical Evolution of Metal Sites

  1. Kasper P. Jensen

Published Online: 15 SEP 2009

DOI: 10.1002/0470862106.ia660

Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

How to Cite

Jensen, K. P. 2009. Computational Studies: Chemical Evolution of Metal Sites. Encyclopedia of Inorganic Chemistry. .

Author Information

  1. Technical University of Denmark, Lyngby, Denmark

Publication History

  1. Published Online: 15 SEP 2009


The structures of naturally occurring metal sites have evolved over hundreds of millions of years to perform complex functions under very specific biological and nonbiological constraints. Modern computational chemistry has now reached a level of accuracy that allows us to study the full significance of molecular evolution by systematically altering the components of the native metal sites and by monitoring the resulting effects on relevant computed properties. This procedure, referred to as computational chemical evolution, not only explains the use of certain metal ions as opposed to others in metalloproteins, but also lends promise to the design of new multifunctional metal sites that are no longer restricted by biological constraints, to be used in medicine and catalysis.


  • metalloproteins;
  • catalysis;
  • metalloenzymes;
  • heme;
  • vitamin B12;
  • iron–sulfur clusters;
  • density functional theory;
  • computational chemistry;
  • coordination chemistry;
  • ligand field