Using density functional theory to correlate g and A((95)Mo) non-coincidence with Mo(V) - dithiolate folding angle - Relevance to molybdenum enzyme structure and function

Drew, S. C. and Hanson, G. R. (2008). Using density functional theory to correlate g and A((95)Mo) non-coincidence with Mo(V) - dithiolate folding angle - Relevance to molybdenum enzyme structure and function. In: EUROBIC 9: 9th European Biological Inorganic Chemistry Conference. EUROBIC9: 9th European Biological Inorganic Chemistry Conference, Wrocław, Poland, (162-162). 2-6 September 2008.


Author Drew, S. C.
Hanson, G. R.
Title of paper Using density functional theory to correlate g and A((95)Mo) non-coincidence with Mo(V) - dithiolate folding angle - Relevance to molybdenum enzyme structure and function
Formatted title
Using density functional theory to correlate g and A(95Mo) non-coincidence with MoV - dithiolate folding angle – Relevance to molybdenum enzyme structure and function
Conference name EUROBIC9: 9th European Biological Inorganic Chemistry Conference
Conference location Wrocław, Poland
Conference dates 2-6 September 2008
Proceedings title EUROBIC 9: 9th European Biological Inorganic Chemistry Conference
Place of Publication Wrocław, Poland
Publisher Faculty of Chemistry, University of Wrocław
Publication Year 2008
ISBN 9788360043103
8360043108
Start page 162
End page 162
Total pages 1
Language eng
Formatted Abstract/Summary
Using density functional theory, we have carried out a systematic study of the relationship between the metal-dithiolate fold angle and the spin Hamiltonian (SH) parameters of a prototypical monoclinic MoV model complex. The results are compared with experimentally determined SH parameters and used to predict the fold angle adopted in solution. This may provide a useful method for probing the local structure of the active site of mononuclear molybdenum enzymes in the MoV state.
© Copyright by Faculty of Chemistry, University of Wrocław
Subjects 0302 Inorganic Chemistry
0303 Macromolecular and Materials Chemistry
1007 Nanotechnology
Q-Index Code EX
Q-Index Status Provisional Code
Institutional Status Unknown

 
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Created: Mon, 10 May 2010, 23:46:13 EST by Jon Swabey on behalf of Faculty of Science