title: Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.
abstract: 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.
authors.affiliation: Manchester Institute of Biotechnology and School of Chemical Engineering and Analytical Science, the University of Manchester, 131 Princess Street, Manchester M1 7DN, UK. sam.devisser@manchester.ac.uk.
authors.forename: Sam P
authors.initials: SP
authors.lastname: de Visser
authors.forename: Matthew G
authors.initials: MG
authors.lastname: Quesne
authors.forename: Bodo
authors.initials: B
authors.lastname: Martin
authors.forename: Peter
authors.initials: P
authors.lastname: Comba
authors.forename: Ulf
authors.initials: U
authors.lastname: Ryde
mesh_terms: D055162:Biocatalysis; D056831:Coordination Complexes / Q000737:chemistry; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism; D004798:Enzymes / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry / Q000378:metabolism; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D056831:Coordination Complexes; D004798:Enzymes; D010455:Peptides; D003577:Cytochrome P-450 Enzyme System