Title: On the role of strain in blue copper proteins
Authors: Ryde, U ×
Olsson, MHM
Roos, BO
De Kerpel, JOA
Pierloot, Kristine #
Issue Date: Jan-2000
Publisher: Springer-verlag
Series Title: Journal of biological inorganic chemistry vol:5 issue:5 pages: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 to make strain hypotheses testable.
ISSN: 0949-8257
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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