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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4226434
- author
- de Visser, Sam P.
; Quesne, Matthew G.
; Martin, Bodo
; Comba, Peter
and Ryde, Ulf
LU
- organization
- publishing date
- 2014
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- da65f221-09e7-445d-8cb9-89ec320851bf (old id 4226434)
- date added to LUP
- 2016-04-01 11:09:13
- date last changed
- 2023-01-18 02:33:06
@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 = {{https://lup.lub.lu.se/search/files/2418157/4226435.pdf}},
doi = {{10.1039/C3CC47148A}},
volume = {{50}},
year = {{2014}},
}