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This is usually done through a continuum macroscopic approach by solving the finite difference Poisson-Boltzmann equation (FDPB) around a macromolecule with arbitrary shape and charge distribution. 0/~, respectively. The FDPB is then solved at each lattice point, using the results obtained with the bigger grids to accurately determine the boundary conditions of the finer grids. The five different potential grids are used to generate a 81 × 81 × 81 x 5 map from which forces are calculated. 5 are typically used for the dielectric constant of the protein interior and 13I.

Rotilio, and A. Desideri, Arch. Biochem. Biophys. 312, 22 (1994). 48 SUPEROXIDEREACTIONSAND MECHANISMS [4] and calculated rates indicated that residue 134, which is an arginine and a lysine in the shark and bovine enzyme, respectively, contributes 19% to the guidance of superoxide toward the copper ion. In another work, 29 the role of Lys-120 and Lys-134, located at the edge of the active site channel in most Cu,Zn superoxide dismutases, in steering the anionic substrate toward the catalytic copper ion has been investigated by mutating these residues in Xenopus laevis Cu,ZnSOD to leucine and threonine, respectively.

Bannister, W. H. Bannister, and G. Rotilio, CRC Crit. Rev. Biochem. 22, 111 (1987). 2 D. Bordo, A. Pesce, M. Bolognesi, M. E. Stroppolo, M. Falconi, and A. Desideri, in "Handbook of Metalloproteins" (K. Wieghardt, R. Huber, T. Poulos, and A. ). John Wiley & Sons, London, 2001. 3 E. M. Fielden, P. B. Roberts, R. Bray, D. Lowe, G. Mautner, G. Rotilio, and L. Calabrese, Biochem. J. 139, 49 (1974). ElsevierScience(USA). All rightsreserved. 30b E. coli P. leiognathi S. typhimurium a Catalytic rate constants determined at pH 8 and /z = 0 .

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