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Thomas Brunold

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TOP 3
Kiyoung Park; Thomas C Brunold
Combined spectroscopic and computational analysis of the vibrational properties of vitamin B12 in its co(3+), co(2+), and co(1+) oxidation States.
Timothy A Jackson; James Maliekal; Anne-Frances Miller; Craig T Gutman; Thomas C Brunold
Geometric and electronic structures of manganese-substituted iron superoxide dismutase.
Craig T Gutman; Thomas C Brunold
Spectroscopic and computational studies of a small-molecule functional mimic of iron superoxide dismutase, iron 2,6-diacetylpyridinebis(semioxamazide).

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All Publications

2013: Kiyoung Park; Thomas C Brunold
Combined spectroscopic and computational analysis of the vibrational properties of vitamin B12 in its co(3+), co(2+), and co(1+) oxidation States.
The journal of physical chemistry. B 2013;117(18):5397-410.
2013: Timothy A Jackson; James Maliekal; Anne-Frances Miller; Craig T Gutman; Thomas C Brunold
Geometric and electronic structures of manganese-substituted iron superoxide dismutase.
Inorganic chemistry 2013;52(6):3356-67.
2012: Craig T Gutman; Thomas C Brunold
Spectroscopic and computational studies of a small-molecule functional mimic of iron superoxide dismutase, iron 2,6-diacetylpyridinebis(semioxamazide).
Inorganic chemistry 2012;51(23):12729-37.
2012: Angela S Fleischhacker; Yisong Guo; Kuang-Lung Hsueh; John L Markley; Eckard Münck; Justin C Rose; Audria Stubna; Sarah J Teter; Thomas C Brunold; Patricia J Kiley
Characterization of the [2Fe-2S] cluster of Escherichia coli transcription factor IscR.
Biochemistry 2012;51(22):4453-62.
2012: Kiyoung Park; Jorge C Escalante-Semerena; Paola E Mera; Thomas C Brunold
Spectroscopic characterization of active-site variants of the PduO-type ATP:corrinoid adenosyltransferase from Lactobacillus reuteri: insights into the mechanism of four-coordinate Co(II)corrinoid formation.
Inorganic chemistry 2012;51(8):4482-94.
2012: Amanda J Reig; Karen S Conrad; Thomas C Brunold
Combined spectroscopic/computational studies of vitamin B12 precursors: geometric and electronic structures of cobinamides.
Inorganic chemistry 2012;51(5):2867-79.
2011: Karen S Conrad; Thomas C Brunold
Spectroscopic and computational studies of glutathionylcobalamin: nature of Co-S bonding and comparison to Co-C bonding in coenzyme B12.
Inorganic chemistry 2011;50(18):8755-66.
2010: Jessica D Gardner; Li Yi; Stephen W Ragsdale; Thomas C Brunold
Spectroscopic insights into axial ligation and active-site H-bonding in substrate-bound human heme oxygenase-2.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2010;15(7):1117-27.
2010: Katherine M Van Heuvelen; Jaeheung Cho; Timothy Dingee; Charles G Riordan; Thomas C Brunold
Spectroscopic and computational studies of a series of high-spin Ni(II) thiolate complexes.
Inorganic chemistry 2010;49(14):6535-44.
2010: Olivia E Johnson; Kelly C Ryan; Michael Maroney; Thomas C Brunold
Spectroscopic and computational investigation of three Cys-to-Ser mutants of nickel superoxide dismutase: insight into the roles played by the Cys2 and Cys6 active-site residues.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2010;15(5):777-93.
2010: Katherine M Van Heuvelen; Jaeheung Cho; Charles G Riordan; Thomas C Brunold
Spectroscopic and computational studies of a mu-eta(2):eta(2)-disulfido-bridged dinickel(II) species, [{(PhTt(tBu))Ni}(2)(mu-eta(2):eta(2)-S(2))]: comparison of side-on disulfido and peroxo bonding in (Ni(II))(2) and (Cu(II))(2) species.
Inorganic chemistry 2010;49(7):3113-20.
2010: Katherine M Van Heuvelen; Matthew T Kieber-Emmons; Charles G Riordan; Thomas C Brunold
Spectroscopic and computational studies of a trans-mu-1,2-disulfido-bridged dinickel species, [{(tmc)Ni}(2)(S(2))](OTf)(2): comparison of end-on disulfido and peroxo bonding in (Ni(II))(2) and (Cu(II))(2) species.
Inorganic chemistry 2010;49(7):3104-12.
2009: Matthew D Liptak; Angela S Fleischhacker; Rowena G Matthews; Joshua Telser; Thomas C Brunold
Spectroscopic and computational characterization of the base-off forms of cob(II)alamin.
The journal of physical chemistry. B 2009;113(15):5245-54.
2009: Amanda E King; Thomas C Brunold; Shannon S Stahl
Mechanistic study of copper-catalyzed aerobic oxidative coupling of arylboronic esters and methanol: insights into an organometallic oxidase reaction.
Journal of the American Chemical Society 2009;131(14):5044-5.
2009: Matthew T Kieber-Emmons; Katherine M Van Heuvelen; Thomas C Brunold; Charles G Riordan
Synthesis and spectroscopic identification of a mu-1,2-disulfidodinickel complex.
Journal of the American Chemical Society 2009;131(2):440-1.
2009: Matthew D Liptak; Katherine M Van Heuvelen; Thomas C Brunold
Computational studies of bioorganometallic enzymes and cofactors.
Metal ions in life sciences 2009;6():417-60.
2008: Matthew D Liptak; Supratim Datta; Rowena G Matthews; Thomas C Brunold
Spectroscopic study of the cobalamin-dependent methionine synthase in the activation conformation: effects of the Y1139 residue and S-adenosylmethionine on the B12 cofactor.
Journal of the American Chemical Society 2008;130(48):16374-81.
2008: Kiyoung Park; Paola E Mera; Jorge C Escalante-Semerena; Thomas C Brunold
Kinetic and spectroscopic studies of the ATP:corrinoid adenosyltransferase PduO from Lactobacillus reuteri: substrate specificity and insights into the mechanism of Co(II)corrinoid reduction.
Biochemistry 2008;47(34):9007-15.
2008: Laurie E Grove; Jason K Hallman; Joseph P Emerson; Jason A Halfen; Thomas C Brunold
Synthesis, X-ray crystallographic characterization, and electronic structure studies of a di-azide iron(III) complex: implications for the azide adducts of iron(III) superoxide dismutase.
Inorganic chemistry 2008;47(13):5762-74.
2008: Martin St Maurice; Paola Mera; Kiyoung Park; Thomas C Brunold; Jorge C Escalante-Semerena; Ivan Rayment
Structural characterization of a human-type corrinoid adenosyltransferase confirms that coenzyme B12 is synthesized through a four-coordinate intermediate.
Biochemistry 2008;47(21):5755-66.
2008: Laurie E Grove; Juan Xie; Emine Yikilmaz; Anne-Frances Miller; Thomas C Brunold
Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase.
Inorganic chemistry 2008;47(10):3978-92.
2008: Laurie E Grove; Juan Xie; Emine Yikilmaz; Anush Karapetyan; Anne-Frances Miller; Thomas C Brunold
Spectroscopic and computational insights into second-sphere amino-acid tuning of substrate analogue/active-site interactions in iron(III) superoxide dismutase.
Inorganic chemistry 2008;47(10):3993-4004.
2008: Jaeheung Cho; Katherine M Van Heuvelen; Glenn P A Yap; Thomas C Brunold; Charles G Riordan
New synthetic routes to a disulfidodinickel(II) complex: characterization and reactivity of a Ni2(mu-eta2:eta2-S2) core.
Inorganic chemistry 2008;47(10):3931-3.
2007: Thomas C Brunold
Synthetic iron-oxo "diamond core" mimics structure of key intermediate in methane monooxygenase catalytic cycle.
Proceedings of the National Academy of Sciences of the United States of America 2007;104(52):20641-2.
2007: Adam T Fiedler; Thomas C Brunold
Spectroscopic and computational studies of Ni3+ complexes with mixed S/N ligation: implications for the active site of nickel superoxide dismutase.
Inorganic chemistry 2007;46(21):8511-23.
2007: Emine Yikilmaz; Jason Porta; Laurie E Grove; Ardeschir Vahedi-Faridi; Yuriy Bronshteyn; Thomas C Brunold; Gloria E. Borgstahl; Anne-Frances Miller
How can a single second sphere amino acid substitution cause reduction midpoint potential changes of hundreds of millivolts?
Journal of the American Chemical Society 2007;129(32):9927-40.
2007: Brad S Pierce; Jessica D Gardner; Lucas J Bailey; Thomas C Brunold; Brian G Fox
Characterization of the nitrosyl adduct of substrate-bound mouse cysteine dioxygenase by electron paramagnetic resonance: electronic structure of the active site and mechanistic implications.
Biochemistry 2007;46(29):8569-78.
2007: Matthew D Liptak; Angela S Fleischhacker; Rowena G Matthews; Thomas C Brunold
Probing the role of the histidine 759 ligand in cobalamin-dependent methionine synthase.
Biochemistry 2007;46(27):8024-35.
2006: Matthew T Kieber-Emmons; Jamespandi Annaraj; Mi Sook Seo; Katherine M Van Heuvelen; Takehiko Tosha; Teizo Kitagawa; Thomas C Brunold; Wonwoo Nam; Charles G Riordan
Identification of an "end-on" nickel-superoxo adduct, [Ni(tmc)(O2)]+.
Journal of the American Chemical Society 2006;128(44):14230-1.
2006: Mishtu Dey; Ryan C Kunz; Katherine M Van Heuvelen; Jennifer L Craft; Yih-Chern Horng; Qun Tang; David F Bocian; Simon J George; Thomas C Brunold; Stephen W Ragsdale
Spectroscopic and computational studies of reduction of the metal versus the tetrapyrrole ring of coenzyme F430 from methyl-coenzyme M reductase.
Biochemistry 2006;45(39):11915-33.
2006: Mathew D Liptak; Thomas C Brunold
Spectroscopic and computational studies of Co1+cobalamin: spectral and electronic properties of the "superreduced" B12 cofactor.
Journal of the American Chemical Society 2006;128(28):9144-56.
2006: Troy A Stich; Javier Seravalli; Swarnalatha Venkateshrao; Thomas G Spiro; Stephen W Ragsdale; Thomas C Brunold
Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica.
Journal of the American Chemical Society 2006;128(15):5010-20.
2005: Adam T Fiedler; Thomas C Brunold
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(25):9322-34.
2005: Amanda J Brooks; Monica Vlasie; Ruma Banerjee; Thomas C Brunold
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(47):16522-8.
2005: Amanda J Brooks; Christel C Fox; E Neil Marsh; Monica Vlasie; Ruma Banerjee; Thomas C Brunold
Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase.
Biochemistry 2005;44(46):15167-81.
2005: Troy A Stich; Nicole R Buan; Jorge C Escalante-Semerena; Thomas C Brunold
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(24):8710-9.
2005: Troy A Stich; Mamoru Yamanishi; Ruma Banerjee; Thomas C Brunold
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(21):7660-1.
2005: Ralph Schenker; Michael T Mock; Matthew T Kieber-Emmons; Charles G Riordan; Thomas C Brunold
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(10):3605-17.
2005: Adam T Fiedler; Peter A Bryngelson; Michael Maroney; Thomas C Brunold
Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function.
Journal of the American Chemical Society 2005;127(15):5449-62.
2005: Adam T Fiedler; Thomas C Brunold
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(6):1794-809.
2005: Ralph Schenker; Matthew T Kieber-Emmons; Charles G Riordan; Thomas C Brunold
Spectroscopic and computational studies on the trans-mu-1,2-peroxo-bridged dinickel(II) species [{Ni(tmc)}2 (O2)](OTf)2: nature of end-on peroxo-nickel(II) bonding and comparison with peroxo-copper(II) bonding.
Inorganic chemistry 2005;44(6):1752-62.
2005: Adam T Fiedler; Heather L Halfen; Jason A Halfen; Thomas C Brunold
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(6):1675-89.
2005: Timothy A Jackson; Anush Karapetian; Anne-Frances Miller; Thomas C Brunold
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(5):1504-20.
2004: Matthew T Kieber-Emmons; Ralph Schenker; Glenn P A Yap; Thomas C Brunold; Charles G Riordan
Spectroscopic elucidation of a peroxo Ni2(mu-O2) intermediate derived from a nickel(I) complex and dioxygen.
Angewandte Chemie (International ed. in English) 2004;43(48):6716-8.
2004: Timothy A Jackson; Anush Karapetian; Anne-Frances Miller; Thomas C Brunold
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(39):12477-91.
2004: J Krzystek; Adam T Fiedler; Jennifer J Sokol; Andrew Ozarowski; SA Zvyagin; Thomas C Brunold; Jeffrey R Long; Louis-Claude Brunel; Joshua Telser
Pseudooctahedral complexes of vanadium(III): electronic structure investigation by magnetic and electronic spectroscopy.
Inorganic chemistry 2004;43(18):5645-58.
2004: Troy A Stich; Nicole R Buan; Thomas C Brunold
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(31):9735-49.
2004: Andrew J Skulan; Thomas C Brunold; Jeffrey Baldwin; Lana Saleh; J Martin Bollinger; Edward I Solomon
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(28):8842-55.
2004: Amanda J Brooks; Monica Vlasie; Ruma Banerjee; Thomas C Brunold
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(26):8167-80.
2004: Timothy A Jackson; Thomas C Brunold
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(7):461-70.
2004: Thomas C Brunold
Spectroscopic and computational insights into the geometric and electronic properties of the A-cluster of acetyl-coenzyme A synthase.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2004;9(5):533-41.
2004: Derek C Fox; Adam T Fiedler; Heather L Halfen; Thomas C Brunold; Jason A Halfen
Electronic structure control of the nucleophilicity of transition metal-thiolate complexes: an experimental and theoretical study.
Journal of the American Chemical Society 2004;126(24):7627-38.
2004: Koyu Fujita; Ralph Schenker; Weiwei Gu; Thomas C Brunold; Stephen P Cramer; Charles G Riordan
A monomeric nickel-dioxygen adduct derived from a nickel(I) complex and O2.
Inorganic chemistry 2004;43(11):3324-6.
2004: Jennifer L Craft; Yih-Chern Horng; Stephen W Ragsdale; Thomas C Brunold
Nickel oxidation states of F(430) cofactor in methyl-coenzyme M reductase.
Journal of the American Chemical Society 2004;126(13):4068-9.
2004: J Krzystek; SA Zvyagin; Andrew Ozarowski; Adam T Fiedler; Thomas C Brunold; Joshua Telser
Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II).
Journal of the American Chemical Society 2004;126(7):2148-55.
2004: Jennifer L Craft; Yih-Chern Horng; Stephen W Ragsdale; Thomas C Brunold
Spectroscopic and computational characterization of the nickel-containing F430 cofactor of methyl-coenzyme M reductase.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2004;9(1):77-89.
2003: Ralph Schenker; Thomas C Brunold
Computational studies on the A cluster of acetyl-coenzyme A synthase: geometric and electronic properties of the NiFeC species and mechanistic implications.
Journal of the American Chemical Society 2003;125(46):13962-3.
2003: Timothy A Jackson; Emine Yikilmaz; Anne-Frances Miller; Thomas C Brunold
Spectroscopic and computational study of a non-heme iron [Fe-NO]7 system: exploring the geometric and electronic structures of the nitrosyl adduct of iron superoxide dismutase.
Journal of the American Chemical Society 2003;125(27):8348-63.
2003: Troy A Stich; Amanda J Brooks; Nicole R Buan; Thomas C Brunold
Spectroscopic and computational studies of Co3+-corrinoids: spectral and electronic properties of the B12 cofactors and biologically relevant precursors.
Journal of the American Chemical Society 2003;125(19):5897-914.
2003: Jennifer L Craft; Beaven S Mandimutsira; Koyu Fujita; Charles G Riordan; Thomas C Brunold
Spectroscopic and computational studies of a Ni(+)-CO model complex: implications for the acetyl-CoA synthase catalytic mechanism.
Inorganic chemistry 2003;42(3):859-67.
2002: James Maliekal; Anush Karapetian; Carrie K Vance; Emine Yikilmaz; Qiang Wu; Timothy Jackson; Thomas C Brunold; Thomas G Spiro; Anne-Frances Miller
Comparison and contrasts between the active site PKs of Mn-superoxide dismutase and those of Fe-superoxide dismutase.
Journal of the American Chemical Society 2002;124(50):15064-75.
2002: Ralph Schenker; Beaven S Mandimutsira; Charles G Riordan; Thomas C Brunold
Spectroscopic and computational studies on [(PhTt(tBu))2Ni2(mu-O)2]: nature of the bis-mu-oxo (Ni3+)2 diamond core.
Journal of the American Chemical Society 2002;124(46):13842-55.
2002: Timothy A Jackson; Juan Xie; Emine Yikilmaz; Anne-Frances Miller; Thomas C Brunold
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(36):10833-45.
2002: Juan Xie; Emine Yikilmaz; Anne-Frances Miller; Thomas C Brunold
Second-sphere contributions to substrate-analogue binding in iron(III) superoxide dismutase.
Journal of the American Chemical Society 2002;124(14):3769-74.
2002: Emine Yikilmaz; Juan Xie; Thomas C Brunold; Anne-Frances Miller
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(14):3482-3.
2002: Jennifer L Craft; Paul W Ludden; Thomas C Brunold
Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: nature of the iron-sulfur clusters.
Biochemistry 2002;41(5):1681-8.
2001: Beaven S Mandimutsira; J L Yamarik; Thomas C Brunold; Weiwei Gu; Stephen P Cramer; Charles G Riordan
Dioxygen activation by a nickel thioether complex: characterization of a Ni(III)(2)(mu-O)(2) core.
Journal of the American Chemical Society 2001;123(37):9194-5.