All Faculty and Research Staff Publications

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2002
Maliekal J, Karapetian A, Vance C, Yikilmaz E, Wu Q, Jackson T, Brunold TC, Spiro TG, Miller A-F. Comparison and Contrasts between the Active Site pK of Mn-Superoxide Dismutase and Those of Fe-Superoxide Dismutase. Journal of the American Chemical Society. 2002 ;124:15064-15075.
Yikilmaz E, Xie J, Brunold TC, Miller A-F. Hydrogen-Bond-Mediated Tuning of the Redox Potential of the Non-Heme Fe Site of Superoxide Dismutase. Journal of the American Chemical Society. 2002 ;124:3482-3483.
Xie J, Yikilmaz E, Miller AF, Brunold TC. Second-sphere contributions to substrate-analogue binding in iron(III) superoxide dismutase. Journal of the American Chemical Society. 2002 ;124:3769-3774.
Jackson TA, Xie J, Yikilmaz E, Miller A-F, Brunold TC. Spectroscopic and Computational Studies on Iron and Manganese Superoxide Dismutases: Nature of the Chemical Events Associated with Active-Site pKs. Journal of the American Chemical Society. 2002 ;124:10833-10845.
Schenker R, Mandimutsira BS, Riordan CG, Brunold TC. Spectroscopic and computational studies on [(PhTttBu)2Ni2(μ-O)2]: Nature of the Bis-μoxo (Ni3+)2 "diamond" core. Journal of the American Chemical Society. 2002 ;124:13842-13855.
Craft JL, Ludden PW, Brunold TC. Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: Nature of the iron-sulfur clusters. Biochemistry. 2002 ;41:1681-1688.
2004
Brunold TC. Combined spectroscopic/computational studies of metal centers in proteins and cofactors: Application to coenzyme B-12. Chimia. 2004 ;58:186-193.
Jackson TA, Brunold TC. Combined Spectroscopic/Computational Studies on Fe- and Mn-Dependent Superoxide Dismutases: Insights into Second-Sphere Tuning of Active Site Properties. Accounts of Chemical Research. 2004 ;37:461-470.
Krzystek J, Zvyagin SA, Ozarowski A, Fiedler AT, Brunold TC, Telser J. Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II). Journal of the American Chemical Society. 2004 ;126:2148-2155.
Fox DC, Fiedler AT, Halfen HL, Brunold TC, Halfen JA. Electronic structure control of the nucleophilicity of transition metal-thiolate complexes: An experimental and theoretical study. Journal of the American Chemical Society. 2004 ;126:7627-7638.
Fujita K, Schenker R, Gu WW, Brunold TC, Cramer SP, Riordan CG. A monomeric nickel-dioxygen adduct derived from a nickel(I) complex, and O-2. Inorganic Chemistry. 2004 ;43:3324-3326.
Skulan AJ, Brunold TC, Baldwin J, Saleh L, Jr JMBolling, Solomon EI. Nature of the peroxo intermediate of the W48F/D84E ribonucleotide reductase variant: Implications for O2 activation by binuclear non-heme iron enzymes. Journal of the American Chemical Society. 2004 ;126:8842-8855.
Craft JL, Horng YC, Ragsdale SW, Brunold TC. Nickel oxidation states of F-430 cofactor in methyl-coenzyme M reductase. Journal of the American Chemical Society. 2004 ;126:4068-4069.
Krzystek J, Fiedler AT, Sokol JJ, Ozarowski A, Zvyagin SA, Brunold TC, Long JR, Brunel LC, Telser J. Pseudooctahedral complexes of vanadium(III): Electronic structure investigation by magnetic and electronic spectroscopy. Inorganic Chemistry. 2004 ;43:5645-5658.
Craft JL, Horng YC, Ragsdale SW, Brunold TC. Spectroscopic and computational characterization of the nickel-containing F-430 cofactor of methyl-coenzyme M reductase. Journal of Biological Inorganic Chemistry. 2004 ;9:77-89.
Brunold TC. Spectroscopic and computational insights into the geometric and electronic properties of the A-cluster of acetyl-coenzyme A synthase. Journal of Biological Inorganic Chemistry. 2004 ;9:533-541.
Stich TA, Buan NR, Brunold TC. Spectroscopic and computational studies of Co2+ corrinoids: Spectral and electronic properties of the biologically relevant base-on and base-off forms of Co2+ cobalamin. Journal of the American Chemical Society. 2004 ;126:9735-9749.
Jackson TA, Karapetian A, Miller AF, Brunold TC. Spectroscopic and computational studies of the azide-adduct of manganese superoxide dismutase: Definitive assignment of the ligand responsible for the low-temperature thermochromism. Journal of the American Chemical Society. 2004 ;126:12477-12491.

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