Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

• Published in: Chemical communications (Cambridge, England) England), 2014-01, Vol.5 (3), p.262-282
• Main Authors: de Visser, Sam P, Quesne, Matthew G, Martin, Bodo, Comba, Peter, Ryde, Ulf
• Format: Article
• Language: English
• Subjects: Biocatalysis; Chemical Sciences; Coordination Complexes - chemistry; Cytochrome P-450 Enzyme System - chemistry; Cytochrome P-450 Enzyme System - metabolism; Enzymes - chemistry; Enzymes - metabolism; Kemi; Models, Molecular; Natural Sciences; Naturvetenskap; Peptides - chemistry; Peptides - metabolism; Quantum Theory; Thermodynamics
• ISSN: 1359-7345; 1364-548X; 1364-548X
• DOI: 10.1039/c3cc47148a

With computational resources becoming more efficient and more powerful and at the same time cheaper, computational methods have become more and more popular for studies on biochemical and biomimetic systems. Although large efforts from the scientific community have gone into exploring the possibilities of computational methods for studies on large biochemical systems, such studies are not without pitfalls and often cannot be routinely done but require expert execution. In this review we summarize and highlight advances in computational methodology and its application to enzymatic and biomimetic model complexes. In particular, we emphasize on topical and state-of-the-art methodologies that are able to either reproduce experimental findings, e.g. , spectroscopic parameters and rate constants, accurately or make predictions of short-lived intermediates and fast reaction processes in nature. Moreover, we give examples of processes where certain computational methods dramatically fail. With computational resources becoming more efficient and more powerful and at the same time cheaper, computational methods have become more and more popular for studies on biochemical and biomimetic systems.