All Faculty and Research Staff Publications

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2005
Brooks AJ, Vlasie M, Banerjee R, Brunold TC. Co-C bond activation in methylmalonyl-CoA mutase by stabilization of the post-homolysis product CO2+ cobalamin. Journal of the American Chemical Society. 2005 ;127:16522-16528.
Fiedler AT, Brunold TC. Combined spectroscopic/computational study of binuclear Fe(I)-Fe(I) complexes: Implications for the fully-reduced active-site cluster of Fe-only hydrogenases. Inorganic Chemistry. 2005 ;44:1794-1809.
Fiedler AT, Brunold TC. Computational studies of the H-cluster of Fe-only hydrogenases: Geometric, electronic, and magnetic properties and their dependence on the [Fe4S4] cubane. Inorganic Chemistry. 2005 ;44:9322-9334.
Brooks AJ, Fox CC, Marsh ENG, Vlasie M, Banerjee R, Brunold TC. Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase. Biochemistry. 2005 ;44:15167-15181.
Jackson TA, Karapetian A, Miller AF, Brunold TC. Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase. Biochemistry. 2005 ;44:1504-1520.
Fiedler AT, Brunold TC. Spectroscopic and computational insights into the geometric, electronic, and magnetic properties of the H-cluster of Fe-only hydrogenases and relevant model complexes. Chemtracts. 2005 ;18:653-666.
Fiedler AT, Bryngelson PA, Maroney MJ, Brunold TC. Spectroscopic and computational studies of Ni superoxide dismutase: Electronic structure contributions to enzymatic function. Journal of the American Chemical Society. 2005 ;127:5449-5462.
Stich TA, Buan NR, Escalante-Semerena JC, Brunold TC. Spectroscopic and computational studies of the ATP : Corrinoid adenosyltransferase (CobA) from Salmonella enterica: Insights into the mechanism of adenosylcobalamin biosynthesis. Journal of the American Chemical Society. 2005 ;127:8710-8719.
Schenker R, Mock MT, Kleber-Emmons MT, Riordan CG, Brunold TC. Spectroscopic and computational studies on [Ni(tmc)CH3]OTf: Implications for Ni-methyl bonding in the A cluster of acetyl-CoA synthase. Inorganic Chemistry. 2005 ;44:3605-3617.
Schenker R, Kieber-Emmons MT, Riordan CG, Brunold TC. Spectroscopic and computational studies on the trans-mu-1,2-peroxo-bridged dinickel(II) species [{Ni(tMC)}2(02)](OTf)2: Nature of end-on peroxo-nickel(II) bonding and comparison with peroxo-copper(II) bonding. Inorganic Chemistry. 2005 ;44:1752-1762.
Stich TA, Yamanishi M, Banerjee R, Brunold TC. Spectroscopic evidence for the formation of a four-coordinate Co2+ cobalamin species upon binding to the human ATP: Cobalamin adenosyltransferase. Journal of the American Chemical Society. 2005 ;127:7660-7661.
Fiedler AT, Halfen HL, Halfen JA, Brunold TC. Synthesis, structure determination, and spectroscopic/computational characterization of a series of Fe(II)-thiolate model complexes: Implications for fe-s bonding in superoxide reductases. Journal of the American Chemical Society. 2005 ;127:1675-1689.
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.
Brooks AJ, Vlasie M, Banerjee R, Brunold TC. Spectroscopic and computational studies on the adenosylcobalamin-dependent methylmalonyl-CoA mutase: Evaluation of enzymatic contributions to Co-C bond activation in the Co3+ ground state. Journal of the American Chemical Society. 2004 ;126:8167-8180.
Kieber-Emmons MT, Schenker R, Yap GPA, Brunold TC, Riordan CG. Spectroscopic elucidation of a peroxo Ni2(μ-O2) intermediate derived from a nickel(I) complex and dioxygen. Angewandte Chemie - International Edition. 2004 ;43:6716-6718.
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.

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