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Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

de Visser, Sam P.; Quesne, Matthew G.; Martin, Bodo; Comba, Peter and Ryde, Ulf LU (2014) In Chemical Communications 50. p.262-282
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 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 systems. In particular, we emphasize on topical and state-of-the-art methodologies that are able to either reproduce experimental findings, e.g.,... (More)
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 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 systems. 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 give predictions on short-lived intermediates and fast reaction processes in nature. Moreover, we give examples of processes where certain computational methods dramatically fail. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Communications
volume
50
pages
262 - 282
publisher
Royal Society of Chemistry
external identifiers
  • wos:000328283800001
  • scopus:84889259270
ISSN
1364-548X
DOI
10.1039/C3CC47148A
language
English
LU publication?
yes
id
da65f221-09e7-445d-8cb9-89ec320851bf (old id 4226434)
date added to LUP
2014-01-30 11:28:37
date last changed
2017-10-22 03:30:07
@article{da65f221-09e7-445d-8cb9-89ec320851bf,
  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 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 systems. 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 give predictions on short-lived intermediates and fast reaction processes in nature. Moreover, we give examples of processes where certain computational methods dramatically fail.},
  author       = {de Visser, Sam P. and Quesne, Matthew G. and Martin, Bodo and Comba, Peter and Ryde, Ulf},
  issn         = {1364-548X},
  language     = {eng},
  pages        = {262--282},
  publisher    = {Royal Society of Chemistry},
  series       = {Chemical Communications},
  title        = {Computational modelling of oxygenation processes in enzymes and biomimetic model complexes},
  url          = {http://dx.doi.org/10.1039/C3CC47148A},
  volume       = {50},
  year         = {2014},
}