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Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

De visser, S. P., Quesne, Matthew, Martin, B. and Comba, P. 2014. Computational modelling of oxygenation processes in enzymes and biomimetic model complexes. Chemical Communications- Royal Society of Chemistry 50 (3) , pp. 262-282. 10.1039/C3CC47148A

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1359-7345
Date of First Compliant Deposit: 18 September 2019
Date of Acceptance: 25 October 2013
Last Modified: 18 Sep 2019 09:54
URI: http://orca-mwe.cf.ac.uk/id/eprint/88650

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