All Department Publications

Found 96 results
Author Title Type [ Year(Asc)]
Filters: Author is Brunold, T. C.  [Clear All Filters]
2012
Fleischhacker AS, Stubna A, Hsueh KL, Guo YS, Teter SJ, Rose JC, Brunold TC, Markley JL, Munck E, Kiley PJ. Characterization of the 2Fe-2S Cluster of Escherichia coli Transcription Factor IscR. Biochemistry. 2012;51:4453-4462.
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.
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.
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.
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.
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.
2011
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.
2010
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.
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.
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.
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.
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.
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.
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.
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.
2009
Liptak MD, Van Heuvelen KM, Brunold TC. Computational studies of bioorganometallic enzymes and cofactors. Met Ions Life Sci. 2009;6:417-60.
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-+.
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.
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.
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-+.
2008
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.
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.
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.
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.
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.
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.
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.
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.
2007
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.
Bierman MJ, Van Heuvelen KM, Schmeisser D, Brunold TC, Jin S. Ferromagnetic semiconducting EuO nanorods. Advanced Materials. 2007;19:2677-+.
Yikilmaz E, Porta J, Grove LE, Vahedi-Faridi A, Bronshteyn Y, Brunold TC, Borgstahl GEO, Miller A-F. 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.
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.
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.
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.
2006
Kieber-Emmons MT, Annaraj J, Seo MS, Van Heuvelen KM, Tosha T, Kitagawa T, Brunold TC, Nam W, Riordan CG. Identification of an "end-on" nickel-superoxo adduct, [Ni(tmc)(O-2)](+). Journal of the American Chemical Society. 2006;128:14230.
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.
Dey M, Kunz RC, Van Heuvelen KM, Craft JL, Horng Y-C, Tang Q, Bocian DF, George SJ, Brunold TC, Ragsdale SW. 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.
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.
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. J Am Chem Soc. 2005;127(47):16522-8.
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.
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.
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.
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.
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.
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.
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.
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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