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On the role of strain in blue copper proteins

Ryde, Ulf LU ; Olsson, Mats H M LU ; Roos, Björn O. LU ; De Kerpel, Jan O A and Pierloot, Kristine (2000) In Journal of Biological Inorganic Chemistry 5(5). p.565-574
Abstract

Theoretical investigations of the structure and function of the blue copper proteins are described. We have studied the optimum vacuum geometry of oxidised and reduced copper sites, the relative stability of trigonal and tetragonal Cu(II) structures, the relation between the structure and electronic spectra, the reorganisation energy, and reduction potentials. Our calculations give no support to the suggestion that strain plays a significant role in the function of these proteins; on the contrary, our results show that the structures encountered in the proteins are close to their optimal vacuum geometries (within 7 kJ/mol). We stress the importance of defining what is meant by strain and of quantifying strain energies or forces in order... (More)

Theoretical investigations of the structure and function of the blue copper proteins are described. We have studied the optimum vacuum geometry of oxidised and reduced copper sites, the relative stability of trigonal and tetragonal Cu(II) structures, the relation between the structure and electronic spectra, the reorganisation energy, and reduction potentials. Our calculations give no support to the suggestion that strain plays a significant role in the function of these proteins; on the contrary, our results show that the structures encountered in the proteins are close to their optimal vacuum geometries (within 7 kJ/mol). We stress the importance of defining what is meant by strain and of quantifying strain energies or forces in order to make strain hypotheses testable.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Blue copper proteins, Entatic state theory, Induced-rack theory, Protein strain, Quantum chemical calculations
in
Journal of Biological Inorganic Chemistry
volume
5
issue
5
pages
10 pages
publisher
Springer
external identifiers
  • scopus:0033788007
ISSN
0949-8257
DOI
10.1007/s007750000147
language
English
LU publication?
yes
id
19b96888-bdeb-42bb-aeb0-2bbd9de82c5b
date added to LUP
2017-02-04 11:43:04
date last changed
2017-05-24 13:08:14
@article{19b96888-bdeb-42bb-aeb0-2bbd9de82c5b,
  abstract     = {<p>Theoretical investigations of the structure and function of the blue copper proteins are described. We have studied the optimum vacuum geometry of oxidised and reduced copper sites, the relative stability of trigonal and tetragonal Cu(II) structures, the relation between the structure and electronic spectra, the reorganisation energy, and reduction potentials. Our calculations give no support to the suggestion that strain plays a significant role in the function of these proteins; on the contrary, our results show that the structures encountered in the proteins are close to their optimal vacuum geometries (within 7 kJ/mol). We stress the importance of defining what is meant by strain and of quantifying strain energies or forces in order to make strain hypotheses testable.</p>},
  author       = {Ryde, Ulf and Olsson, Mats H M and Roos, Björn O. and De Kerpel, Jan O A and Pierloot, Kristine},
  issn         = {0949-8257},
  keyword      = {Blue copper proteins,Entatic state theory,Induced-rack theory,Protein strain,Quantum chemical calculations},
  language     = {eng},
  number       = {5},
  pages        = {565--574},
  publisher    = {Springer},
  series       = {Journal of Biological Inorganic Chemistry},
  title        = {On the role of strain in blue copper proteins},
  url          = {http://dx.doi.org/10.1007/s007750000147},
  volume       = {5},
  year         = {2000},
}