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A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands

Jensen, Kasper P. ; Rydberg, Patrik LU ; Heimdal, Jimmy LU and Ryde, Ulf LU (2008) p.27-56
Abstract
This chapter illustrates how quantum chemical calculations can be used to elucidate structural and functional aspects of tetrapyrrole cofactors, focusing on porphyrins, cobalamins, coenzyme F430, and chlorophyll. A particular emphasis is put on the biochemical significance of axial ligands, which can tune the function of the tetrapyrroles. With the use of quantum chemical calculations, it is possible to draw important conclusions regarding aspects of tetrapyrroles that could not otherwise be accessed. The results show that the general reactivity is mainly determined by the metal and the tetrapyrrole ring system, whereas the electronic structure and reactivity are tuned by the choice of axial ligands, providing a unique insight into the... (More)
This chapter illustrates how quantum chemical calculations can be used to elucidate structural and functional aspects of tetrapyrrole cofactors, focusing on porphyrins, cobalamins, coenzyme F430, and chlorophyll. A particular emphasis is put on the biochemical significance of axial ligands, which can tune the function of the tetrapyrroles. With the use of quantum chemical calculations, it is possible to draw important conclusions regarding aspects of tetrapyrroles that could not otherwise be accessed. The results show that the general reactivity is mainly determined by the metal and the tetrapyrrole ring system, whereas the electronic structure and reactivity are tuned by the choice of axial ligands, providing a unique insight into the design of cofactors in nature. (Less)
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author
; ; and
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
keywords
QM/MM, coenzyme F430, coenzyme B12, chlorophyll, haem, density functional theory
host publication
Computational modeling for homogeneous and enzymatic catalysis
editor
Morokuma, K. and Musaev, J
pages
27 - 56
publisher
John Wiley and Sons
ISBN
978-3-527-31843-8
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
e25f0ee1-3914-4920-af92-d234d7129d85 (old id 995598)
date added to LUP
2016-04-04 12:24:08
date last changed
2020-05-08 09:37:00
@inbook{e25f0ee1-3914-4920-af92-d234d7129d85,
  abstract     = {This chapter illustrates how quantum chemical calculations can be used to elucidate structural and functional aspects of tetrapyrrole cofactors, focusing on porphyrins, cobalamins, coenzyme F430, and chlorophyll. A particular emphasis is put on the biochemical significance of axial ligands, which can tune the function of the tetrapyrroles. With the use of quantum chemical calculations, it is possible to draw important conclusions regarding aspects of tetrapyrroles that could not otherwise be accessed. The results show that the general reactivity is mainly determined by the metal and the tetrapyrrole ring system, whereas the electronic structure and reactivity are tuned by the choice of axial ligands, providing a unique insight into the design of cofactors in nature.},
  author       = {Jensen, Kasper P. and Rydberg, Patrik and Heimdal, Jimmy and Ryde, Ulf},
  booktitle    = {Computational modeling for homogeneous and enzymatic catalysis},
  editor       = {Morokuma, K. and Musaev, J},
  isbn         = {978-3-527-31843-8},
  language     = {eng},
  pages        = {27--56},
  publisher    = {John Wiley and Sons},
  title        = {A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands},
  year         = {2008},
}