title: Quantum chemical calculation of type-1 cu reduction potential: ligand interaction and solvation effect.
abstract: Using active site model molecules consisting of approximately 100 atoms, the reduction potentials of five type-1 Cu centers in cucumber stellacyanin, fern dryopteris crassirhizoma plastocyanin, Met148Gln rusticyanin, wild type rusticyanin, and Met148Leu rusticyanin were calculated with a heterogeneous conductor-like polarizable continuum model and the B3LYP/6-311++G(2df,p) method. The results are 242, 366, 522, 667, and 825 mV, respectively, in good agreement with experimental values 260, 376, 563, 667, and 798 mV. Ligand interaction ( approximately 250 mV) and solvation effect ( approximately 250 mV) are found to be the main determinants of the relative E(0) of these five type-1 Cu centers.
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
authors.forename: Dejun
authors.initials: D
authors.lastname: Si
authors.forename: Hui
authors.initials: H
authors.lastname: Li
mesh_terms: D001400:Azurin / Q000737:chemistry*; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D008024:Ligands; D008667:Metalloproteins / Q000737:chemistry*; D008956:Models, Chemical; D010940:Plant Proteins / Q000737:chemistry*; D010970:Plastocyanin / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D008024:Ligands; D008667:Metalloproteins; D010940:Plant Proteins; C012543:rusticyanin; D001400:Azurin; C003343:stellacyanin protein, plant; D003300:Copper; D010970:Plastocyanin