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Fleischhacker AS, Stubna A, Hsueh KL, Guo YS, Teter SJ, Rose JC, et al. Characterization of the 2Fe-2S Cluster of Escherichia coli Transcription Factor IscR. Biochemistry. 2012;51:4453-4462. |
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Park K, Mera PE, Escalante-Semerena JC, Brunold TC. 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;51:4482-4494. |
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Reig AJ, Conrad KS, Brunold TC. Combined Spectroscopic/Computational Studies of Vitamin B-12 Precursors: Geometric and Electronic Structures of Cobinamides. Inorganic Chemistry. 2012;51:2867-2879. |
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King AE, Ryland BL, Brunold TC, Stahl SS. Kinetic and Spectroscopic Studies of Aerobic Copper(II)-Catalyzed Methoxylation of Arylboronic Esters and Insights into Aryl Transmetalation to Copper(II). Organometallics. 2012;31:7948-7957. |
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King AE, Ryland BL, Brunold TC, Stahl SS. Kinetic and Spectroscopic Studies of Aerobic Copper(II)-Catalyzed Methoxylation of Arylboronic Esters and Insights into Aryl Transmetalation to Copper(II). Organometallics. 2012;31:7948-7957. |
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Gutman CT, Brunold TC. Spectroscopic and Computational Studies of a Small-Molecule Functional Mimic of Iron Superoxide Dismutase, Iron 2,6-Diacetylpyridinebis(semioxamazide). Inorg Chem. 2012;51(23):12729-37. |
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Conrad KS, Brunold TC. Spectroscopic and Computational Studies of Glutathionylcobalamin: Nature of Co-S Bonding and Comparison to Co-C Bonding in Coenzyme B(12). Inorganic Chemistry. 2011;50:8755-8766. |
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Gardner JD, Pierce BS, Fox BG, Brunold TC. Spectroscopic and Computational Characterization of Substrate-Bound Mouse Cysteine Dioxygenase: Nature of the Ferrous and Ferric Cysteine Adducts and Mechanistic Implications. Biochemistry. 2010;49:6033-6041. |
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Gardner JD, Yi L, Ragsdale SW, Brunold TC. Spectroscopic insights into axial ligation and active-site H-bonding in substrate-bound human heme oxygenase-2. Journal of Biological Inorganic Chemistry. 2010;15:1117-1127. |
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Johnson OE, Ryan KC, Maroney MJ, Brunold TC. 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. 2010;15:777-793. |
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Ryan KC, Johnson OE, Cabelli DE, Brunold TC, Maroney MJ. Nickel superoxide dismutase: structural and functional roles of Cys2 and Cys6. Journal of Biological Inorganic Chemistry. 2010;15:795-807. |
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Van Heuvelen KM, Cho J, Dingee T, Riordan CG, Brunold TC. Spectroscopic and Computational Studies of a Series of High-Spin Ni(II) Thiolate Complexes. Inorganic Chemistry. 2010;49:6535-6544. |
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Van Heuvelen KM, Cho J, Riordan CG, Brunold TC. 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;49:3113-3120. |
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Van Heuvelen KM, Kieber-Emmons MT, Riordan CG, Brunold TC. 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;49:3104-3112. |
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Van Heuvelen KM, Cho J, Dingee T, Riordan CG, Brunold TC. Spectroscopic and computational studies of a series of high-spin Ni(II) thiolate complexes. Inorg Chem. 2010;49(14):6535-44. |
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Brunold TC, Conrad KS, Liptak MD, Park K. Spectroscopically validated density functional theory studies of the B-12 cofactors and their interactions with enzyme active sites. Coordination Chemistry Reviews. 2009;253:779-794. |
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Kieber-Emmons MT, Van Heuvelen KM, Brunold TC, Riordan CG. Synthesis and Spectroscopic Identification of a mu-1,2-Disulfidodinickel Complex. Journal of the American Chemical Society. 2009;131:440-+. |
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King AE, Brunold TC, Stahl SS. 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;131:5044-+. |
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Liptak MD, Fleischhacker AS, Matthews RG, Telser J, Brunold TC. Spectroscopic and Computational Characterization of the Base-off Forms of Cob(II)alamin. Journal of Physical Chemistry B. 2009;113:5245-5254. |
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Liptak MD, Van Heuvelen KM, Brunold TC. Computational studies of bioorganometallic enzymes and cofactors. Met Ions Life Sci. 2009;6:417-60. |
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Cho J, Van Heuvelen KM, Yap GPA, Brunold TC, Riordan CG. New synthetic routes to a disulfidodinickel(II) complex: Characterization and reactivity of a Ni-2(mu-eta(2):eta(2)-S-2) core. Inorganic Chemistry. 2008;47:3931-3933. |
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Grove LE, Brunold TC. Second-Sphere Tuning of the Metal Ion Reduction Potentials in Iron and Manganese Superoxide Dismutases. Comments on Inorganic Chemistry. 2008;29:134-168. |
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Grove LE, Xie J, Yikilmaz E, Karapetyan A, Miller A-F, Brunold TC. Spectroscopic and computational insights into second-sphere amino-acid tuning of substrate analogue/active-site interactions in iron(III) superoxide dismutase. Inorganic Chemistry. 2008;47:3993-4004. |
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Grove LE, Xie J, Yikilmaz E, Miller A-F, Brunold TC. Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase. Inorganic Chemistry. 2008;47:3978-3992. |
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Liptak MD, Datta S, Matthews RG, Brunold TC. Spectroscopic Study of the Cobalamin-Dependent Methionine Synthase in the Activation Conformation: Effects of the Y1139 Residue and S-Adenosylmethionine on the B-12 Cofactor. Journal of the American Chemical Society. 2008;:16374-16381. |
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Maurice MS, Mera P, Park K, Brunold TC, Escalante-Semerena JC, Rayment I. Structural characterization of a human-type corrinoid adenosyltransferase confirms that coenzyme B-12 is synthesized through a four-coordinate intermediate. Biochemistry. 2008;47:5755-5766. |
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Park K, Mera PE, Escalante-Semerena JC, Brunold TC. 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;47:9007-9015. |
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Grove LE, Hallman JK, Emerson JP, Halfen JA, Brunold TC. 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. Inorg Chem. 2008;47(13):5762-74. |
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Bierman MJ, Van Heuvelen KM, Schmeisser D, Brunold TC, Jin S. Ferromagnetic semiconducting EuO nanorods. Advanced Materials. 2007;19:2677-+. |
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Brunold TC. 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;104:20641-20642. |
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Liptak MD, Fleischhacker AS, Matthews RG, Brunold TC. Probing the role of the histidine 759 ligand in cobalamin-dependent methionine synthase. Biochemistry. 2007;46:8024-8035. |
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Pierce BS, Gardner JD, Bailey LJ, Brunold TC, Fox BG. 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;46:8569-8578. |
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Yikilmaz E, Porta J, Grove LE, Vahedi-Faridi A, Bronshteyn Y, Brunold TC, et al. 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;129:9927-9940. |
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Fiedler AT, Brunold TC. Spectroscopic and computational studies of Ni3+ complexes with mixed S/N ligation: implications for the active site of nickel superoxide dismutase. Inorg Chem. 2007;46(21):8511-23. |
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Kieber-Emmons MT, Annaraj J, Seo MS, Van Heuvelen KM, Tosha T, Kitagawa T, et al. Identification of an "end-on" nickel-superoxo adduct, [Ni(tmc)(O-2)](+). Journal of the American Chemical Society. 2006;128:14230. |
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Liptak MD, Brunold TC. Spectroscopic and computational studies of Co1+ cobalamin: Spectral and electronic properties of the "superreduced" B-12 cofactor. Journal of the American Chemical Society. 2006;128:9144. |
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Stich TA, Seravalli J, Venkateshrao S, Spiro TG, Ragsdale SW, Brunold TC. Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica. Journal of the American Chemical Society. 2006;128:5010-5020. |
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Dey M, Kunz RC, Van Heuvelen KM, Craft JL, Horng Y-C, Tang Q, et al. 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. |
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Brunold TC, Craft JL, Ludden PW. Spectroscopic insights into the molecular mechanism of CO oxidation catalyzed by CO dehydrogenase. Journal of Inorganic Biochemistry. 2005;44:1504-1520. |
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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. |
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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. |
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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. |
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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. |
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Jackson TA, Karapetian A, Miller A-F, 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(5):1504-20. |
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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. J Am Chem Soc. 2005;127(6):1675-89. |
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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. Inorg Chem. 2005;44(6):1794-809. |
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Fiedler AT, Bryngelson PA, Maroney MJ, Brunold TC. Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function. J Am Chem Soc. 2005;127(15):5449-62. |
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Brooks AJ, Fox CC, Marsh NEG, Vlasie M, Banerjee R, Brunold TC. Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase. Biochemistry. 2005;44(46):15167-81. |
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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. J Am Chem Soc. 2005;127(47):16522-8. |
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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. Inorg Chem. 2005;44(25):9322-34. |
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Craft JL, Horng Y-C, Ragsdale SW, Brunold TC. Spectroscopic and computational characterization of the nickel-containing F430 cofactor of methyl-coenzyme M reductase. J Biol Inorg Chem. 2004;9(1):77-89. |
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Krzystek J, Zvyagin SA, Ozarowski A, Fiedler AT, Brunold TC, Telser J. Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II). J Am Chem Soc. 2004;126(7):2148-55. |
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Craft JL, Horng Y-C, Ragsdale SW, Brunold TC. Nickel oxidation states of F(430) cofactor in methyl-coenzyme M reductase. J Am Chem Soc. 2004;126(13):4068-9. |
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Fujita K, Schenker R, Gu W, Brunold TC, Cramer SP, Riordan CG. A monomeric nickel-dioxygen adduct derived from a nickel(I) complex and O2. Inorg Chem. 2004;43(11):3324-6. |
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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. J Am Chem Soc. 2004;126(24):7627-38. |
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Brunold TC. Spectroscopic and computational insights into the geometric and electronic properties of the A-cluster of acetyl-coenzyme A synthase. J Biol Inorg Chem. 2004;9(5):533-41. |
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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. J Am Chem Soc. 2004;126(26):8167-80. |
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Skulan AJ, Brunold TC, Baldwin J, Saleh L, Bollinger MJ, Solomon EI. Nature of the peroxo intermediate of the W48F/D84E ribonucleotide reductase variant: implications for O2 activation by binuclear non-heme iron enzymes. J Am Chem Soc. 2004;126(28):8842-55. |
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Jackson TA, Brunold TC. Combined spectroscopic/computational studies on Fe- and Mn-dependent superoxide dismutases: insights into second-sphere tuning of active site properties. Acc Chem Res. 2004;37(7):461-70. |
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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. J Am Chem Soc. 2004;126(31):9735-49. |
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Krzystek J, Fiedler AT, Sokol JJ, Ozarowski A, Zvyagin SA, Brunold TC, et al. Pseudooctahedral complexes of vanadium(III): electronic structure investigation by magnetic and electronic spectroscopy. Inorg Chem. 2004;43(18):5645-58. |
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Jackson TA, Karapetian A, Miller A-F, 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. J Am Chem Soc. 2004;126(39):12477-91. |
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Kieber-Emmons MT, Schenker R, Yap GPA, Brunold TC, Riordan CG. Spectroscopic elucidation of a peroxo Ni2(mu-O2) intermediate derived from a nickel(I) complex and dioxygen. Angew Chem Int Ed Engl. 2004;43(48):6716-8. |
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Craft JL, Mandimutsira BS, Fujita K, Riordan CG, Brunold TC. Spectroscopic and computational studies of a Ni(+)-CO model complex: implications for the acetyl-CoA synthase catalytic mechanism. Inorg Chem. 2003;42(3):859-67. |
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Stich TA, Brooks AJ, Buan NR, Brunold TC. Spectroscopic and computational studies of Co3+-corrinoids: spectral and electronic properties of the B12 cofactors and biologically relevant precursors. J Am Chem Soc. 2003;125(19):5897-914. |
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Jackson TA, Yikilmaz E, Miller A-F, Brunold TC. 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. J Am Chem Soc. 2003;125(27):8348-63. |
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Schenker RP, Brunold TC. Computational studies on the A cluster of acetyl-coenzyme A synthase: geometric and electronic properties of the NiFeC species and mechanistic implications. J Am Chem Soc. 2003;125(46):13962-3. |
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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(5):1681-8. |
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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. J Am Chem Soc. 2002;124(14):3482-3. |
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Xie J, Yikilmaz E, Miller A-F, Brunold TC. Second-sphere contributions to substrate-analogue binding in iron(III) superoxide dismutase. J Am Chem Soc. 2002;124(14):3769-74. |
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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. J Am Chem Soc. 2002;124(36):10833-45. |
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Schenker R, Mandimutsira BS, Riordan CG, Brunold TC. Spectroscopic and computational studies on [(PhTt(tBu))2Ni2(mu-O)2]: nature of the bis-mu-oxo (Ni3+)2 diamond core. J Am Chem Soc. 2002;124(46):13842-55. |
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Maliekal J, Karapetian A, Vance C, Yikilmaz E, Wu Q, Jackson T, et al. Comparison and contrasts between the active site PKs of Mn-superoxide dismutase and those of Fe-superoxide dismutase. J Am Chem Soc. 2002;124(50):15064-75. |
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Mandimutsira BS, Yamarik JL, Brunold TC, Gu W, Cramer SP, Riordan CG. Dioxygen activation by a nickel thioether complex: characterization of a Ni(III)(2)(mu-O)(2) core. J Am Chem Soc. 2001;123(37):9194-5. |
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Solomon EI, Brunold TC, Davis MI, Kemsley JN, Lee SK, Lehnert N, et al. Geometric and electronic structure/function correlations in non-heme iron enzymes. Chem Rev. 2000;100(1):235-350. |
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Atanasov M, Brunold TC, Gudel HU, Daul C. Charge-transfer spectra and bonding in tetrahedral Mn-VI, Cr-V, and V-IV and Mn-VII, Cr-VI and V-V oxo anions. Inorganic Chemistry. 1998;37:4589-4602. |
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Reinen D, Brunold TC, Gudel HU, Yordanov ND. The nature of the colour centre in manganese blue. Zeitschrift Fur Anorganische Und Allgemeine Chemie. 1998;624:438-442. |
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Schenker RP, Brunold TC, Gudel HU. Synthesis and optical spectroscopy of Mn O-4(2-) doped crystals of Cs2CrO4, SrCrO4, CsBr and CsI. Inorganic Chemistry. 1998;37:918-927. |
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Brunold TC, Gudel HU. Ruthenium(VI) doped into single crystals with the BaSO4 and beta-K2SO4 structures: Optical absorption spectra of RuO42. Inorganic Chemistry. 1997;36:2084-2091. |
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Brunold TC, Gudel HU. Absorption and luminescence spectroscopy of MnO42--doped crystals of BaSO4. Inorganic Chemistry. 1997;36:1946-1954. |
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Brunold TC, Gudel HU, Cavalli E. Optical spectroscopy of Ni2+ doped crystals of Zn2SiO4. Chemical Physics Letters. 1997;268:413-420. |
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Brunold TC, Gudel HU, Hazenkamp MF, Huber G, Kuck S. Excited state absorption measurements and laser potential of Cr4+ doped Ca2GeO4. Applied Physics B-Lasers and Optics. 1997;64:647-650. |
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Brunold TC, Gudel HU, Kaminskii AA. Optical spectroscopy of V4+ doped crystals of Mg2SiO4 and Ca2GeO4. Chemical Physics Letters. 1997;271:327-334. |
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Brunold TC, Gudel HU, Kuck S, Huber G. Excited-state absorption and laser potential of Mn6+-doped BaSO4 crystals. Journal of the Optical Society of America B-Optical Physics. 1997;14:2373-2377. |
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Brunold TC, Hazenkamp MF, Gudel HU. Luminescence of CrO4(3-) and MnO4(2-) in various hosts. Journal of Luminescence. 1997;72-4:164-165. |
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Hazenkamp MF, Brunold TC, Gudel HU. Laser potential of CrO4(3-)- and MnO4(2-)-doped crystals. Journal of Luminescence. 1997;72-4:675-676. |
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Brunold TC, Güdel HU. Ruthenium(VI) Doped into Single Crystals with the BaSO(4) and beta-K(2)SO(4) Structures: Optical Absorption Spectra of RuO(4)(2)(-). Inorg Chem. 1997;36(10):2084-2091. |
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Brunold TC, Gudel HU. Absorption and luminescence spectroscopy of manganese-doped BaSO4 crystals. Chemical Physics Letters. 1996;257:123-129. |
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Brunold TC, Gudel HU. Near-infrared emission form MnO42- in various host lattices. Chemical Physics Letters. 1996;249:77-80. |
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Brunold TC, Gudel HU, Cavalli E. Absorption and luminescence spectroscopy of Zn2SiO4 willemite crystals doped with Co2+. Chemical Physics Letters. 1996;252:112-120. |
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Brunold TC, Gudel HU, Riley MJ. Jahn-Teller effect in the ground and excited states of MnO42- doped into Cs2SO4. Journal of Chemical Physics. 1996;105:7931-7941. |
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Brunold TC, Gudel HU, Kuck S, Huber G. Excited state properties of ferrate(VI) doped crystals of K2SO4 and K2CrO4. Journal of Luminescence. 1995;65:293-301. |
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Brunold TC, Hazenkamp MF, Gudel HU. MANGANATE(VI) - A NOVEL NEAR-INFRARED BROAD-BAND EMITTER. Journal of the American Chemical Society. 1995;117:5598-5599. |
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Wagner B, Reinen D, Brunold TC, Gudel HU. IRON(VI) IN TETRAHEDRAL OXO COORDINATION - A SINGLE-CRYSTAL EPR STUDY. Inorganic Chemistry. 1995;34:1934-1942. |
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Brunold TC, Hauser A, Gudel HU. ABSORPTION AND LUMINESCENCE SPECTROSCOPY OF FERRATE(VI) DOPED INTO CRYSTALS OF K2MO4 (M=S, SE, CR, MO). Journal of Luminescence. 1994;59:321-332. |
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Colombo MG, Brunold TC, Riedener T, Gudel HU, Fortsch M, Burgi HB. FACIAL TRIS CYCLOMETALATED RH3+ AND IR3+ COMPLEXES - THEIR SYNTHESIS, STRUCTURE, AND OPTICAL SPECTROSCOPIC PROPERTIES. Inorganic Chemistry. 1994;33:545-550. |
