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    STUDIA CHEMIA - Issue no. 3 / 2011  
         
  Article:   COMPUTATION INFORMED SELECTION OF PARAMETERS FOR PROTEIN RADICAL EPR SPECTRA SIMULATION.

Authors:  DIMITRI A. SVISTUNENKO, MARY ADELUSI, MARCUS DAWSON, PAUL ROBINSON, CATERINA BERNINI, ADALGISA SINICROPI, RICCARDO BASOSI. 		 
       
         
  Abstract:  Many important enzymatic reactions are characterised by free radical intermediates that can be detected experimentally. EPR spectroscopy can be used for monitoring formation of free radical states in enzymes. This provides vital information about the kinetic mechanism of the reactions. To uncover the molecular mechanism of the enzyme, it is necessary to know which part of the enzyme is involved in the electron transfer - where on the enzyme the radical is formed. This question is often addressed by site directed mutagenesis methods. However, the conclusions drawn from such studies are often ambiguous. A complementary method will be presented that allows radical site assignment on the basis of the EPR spectrum lineshape. Computer simulation of the lineshape requires a large number of parameters to be explicitly specified. These parameters are intimately linked to the radical conformation and its immediate microenvironment. Thus, provided the 3D structure of the enzyme is known, an experimental spectrum can be related to a specific amino acid residue in the enzyme. Unfortunately, the credibility of such approaches is weakened by the large number of input parameters in the EPR spectral simulation procedure.

Keywords: Tyrosine radical; Tryptophan radical; Enzymes; EPR, DFT 		 
         
     
         
         
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