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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) In Computational modeling for homogeneous and enzymatic catalysis 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
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
in
Computational modeling for homogeneous and enzymatic catalysis
editor
Morokuma, K. and Musaev, J
pages
27 - 56
publisher
John Wiley & Sons
ISBN
978-3-527-31843-8
language
English
LU publication?
yes
id
e25f0ee1-3914-4920-af92-d234d7129d85 (old id 995598)
date added to LUP
2008-01-29 17:22:41
date last changed
2016-04-16 10:31:22
@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},
  editor       = {Morokuma, K. and Musaev, J},
  isbn         = {978-3-527-31843-8},
  keyword      = {QM/MM,coenzyme F430,coenzyme B12,chlorophyll,haem,density functional theory},
  language     = {eng},
  pages        = {27--56},
  publisher    = {John Wiley & Sons},
  series       = {Computational modeling for homogeneous and enzymatic catalysis},
  title        = {A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands},
  year         = {2008},
}