Publications: Thomas C. Brunold

Tavares, N. K.; Stracey, N.; Brunold, T. C.; Escalante-Semerena, J. C., The L-Thr Kinase/L-Thr-Phosphate Decarboxylase (CobD) Enzyme from Methanosarcina mazei Go1 Contains Metallocenters Needed for Optimal Activity. Biochemistry 2019, 58 (30), 3260-3279. 10.1021/acs.biochem.9b00268

Fischer, A. A.; Miller, J. R.; Jodts, R. J.; Ekanayake, D. M.; Lindeman, S. V.; Brunold, T. C.; Fiedler, A. T., Spectroscopic and Computational Comparisons of Thiolate-Ligated Ferric Nonheme Complexes to Cysteine Dioxygenase: Second Sphere Effects on Substrate (Analogue) Positioning. Inorg. Chem. 2019, 58 (24), 16487-16499. 10.1021/acs.inorgchem.9b02432

Stracey, N. G.; Costa, F. G.; Escalante-Semerena, J. C.; Brunold, T. C., Spectroscopic Study of the EutT Adenosyltransferase from Listeria monocytogenes: Evidence for the Formation of a Four-Coordinate Cob(II)alamin Intermediate. Biochemistry 2018, 57 (34), 5088-5095. 10.1021/acs.biochem.8b00743

Huang, H. T.; Dillon, S.; Ryan, K. C.; Campecino, J. O.; Watkins, O. E.; Cabelli, D. E.; Brunold, T. C.; Maroney, M. J., The Role of Mixed Amine/Amide Ligation in Nickel Superoxide Dismutase. Inorg. Chem. 2018, 57 (20), 12521-12535. 10.1021/acs.inorgchem.8b01499

Handali, J. D.; Sunden, K. F.; Thompson, B. J.; Neff-Mallon, N. A.; Kaufman, E. M.; Brunold, T. C.; Wright, J. C., Three Dimensional Triply Resonant Sum Frequency Spectroscopy Revealing Vibronic Coupling in Cobalamins: Toward a Probe of Reaction Coordinates. J. Phys. Chem. A 2018, 122 (46), 9031-9042. 10.1021/acs.jpca.8b07678

Campanello, G. C.; Ruetz, M.; Dodge, G. J.; Gouda, H.; Gupta, A.; Twahir, U. T.; Killian, M. M.; Watkins, D.; Rosenblatt, D. S.; Brunold, T. C.; Warncke, K.; Smith, J. L.; Banerjee, R., Sacrificial Cobalt-Carbon Bond Homolysis in Coenzyme B12 as a Cofactor Conservation Strategy. Journal of the American Chemical Society 2018, 140 (41), 13205-13208. 10.1021/jacs.8b08659

Wang, P.; Killian, M. M.; Saber, M. R.; Qiu, T.; Yap, G. P. A.; Popescu, C. V.; Rosenthal, J.; Dunbar, K. R.; Brunold, T. C.; Riordan, C. G., Electronic, Magnetic, and Redox Properties and O-2 Reactivity of Iron(II) and Nickel(II) o-Semiquinonate Complexes of a Tris(thioether) Ligand: Uncovering the Intradiol Cleaving Reactivity of an Iron(II) o-Semiquinonate Complex. Inorg. Chem. 2017, 56 (17), 10481-10495. 10.1021/acs.inorgchem.7b01491

Pallares, I. G.; Moore, T. C.; Escalante-Semerena, J. C.; Brunold, T. C., Spectroscopic Studies of the EutT Adenosyltransferase from Salmonella enterica: Evidence of a Tetrahedrally Coordinated Divalent Transition Metal Cofactor with Cysteine Ligation. Biochemistry 2017, 56 (2), 364-375. 10.1021/acs.biochem.6b00750

Li, Z.; Shanmuganathan, A.; Ruetz, M.; Yamada, K.; Lesniak, N. A.; Krautler, B.; Brunold, T. C.; Koutmos, M.; Banerjee, R., Coordination chemistry controls the thiol oxidase activity of the B-12-trafficking protein CblC. J. Biol. Chem. 2017, 292 (23), 9733-9744. 10.1074/jbc.M117.788554

Corcos, A. R.; Roy, M. D.; Killian, M. M.; Dillon, S.; Brunold, T. C.; Berry, J. F., Electronic Structure of Anilinopyridinate-Supported Ru-2(5+) Paddlewheel Compounds. Inorg. Chem. 2017, 56 (23), 14662-14670. 10.1021/acs.inorgchem.7b02557

Acheson, J. F.; Bailey, L. J.; Brunold, T. C.; Fox, B. G., In-crystal reaction cycle of a toluene-bound diiron hydroxylase. Nature 2017, 544 (7649), 191-+. 10.1038/nature21681

Park, K.; Mera, P. E.; Escalante-Semerena, J. C.; Brunold, T. C., Resonance Raman spectroscopic study of the interaction between Co(II)rrinoids and the ATP:corrinoid adenosyltransferase PduO from Lactobacillus reuteri. Journal of Biological Inorganic Chemistry 2016, 21 (5-6), 669-681. 10.1007/s00775-016-1371-x

Pallares, I. G.; Moore, T. C.; Escalante-Semerena, J. C.; Brunold, T. C., Spectroscopic Studies of the EutT Adenosyltransferase from Salmonella enterica: Mechanism of Four-Coordinate Co(II)Cbl Formation. Journal of the American Chemical Society 2016, 138 (11), 3694-3704. 10.1021/jacs.5b11708

Fischer, A. A.; Stracey, N.; Lindeman, S. V.; Brunold, T. C.; Fiedler, A. T., Synthesis, X-ray structures, electronic properties, and O2/NO reactivities of thiol dioxygenase active-site models. Inorg. Chem. 2016, 55 (22), 11839-11853. 10.1021/acs.inorgchem.6b01931

Bostelaar, T.; Vitvitsky, V.; Kumutirna, J.; Lewis, B. E.; Yadav, P. K.; Brunold, T. C.; Filipovic, M.; Lehnert, N.; Stemmler, T. L.; Banerjee, R., Hydrogen Sulfide Oxidation by Myoglobin. Journal of the American Chemical Society 2016, 138 (27), 8476-8488. 10.1021/jacs.6b03456

Ryan, K. C.; Guce, A. I.; Johnson, O. E.; Brunold, T. C.; Cabelli, D. E.; Garman, S. C.; Maroney, M. J., Nickel Superoxide Dismutase: Structural and Functional Roles of Nisi and Its H-Bonding Network. Biochemistry 2015, 54 (4), 1016-1027. 10.1021/bi501258u

Park, K.; Mera, P. E.; Moore, T. C.; Escalante-Semerena, J. C.; Brunold, T. C., Unprecedented Mechanism Employed by the Salmonella enterica EutT ATP: Co(I)rrinoid Adenosyltransferase Precludes Adenosylation of Incomplete Co(II)rrinoids. Angew. Chem.-Int. Edit 2015, 54 (24), 7158-7161. 10.1002/anie.201501930

Conrad, K. S.; Jordan, C. D.; Brown, K. L.; Brunold, T. C., Spectroscopic and Computational Studies of Cobalamin Species with Variable Lower Axial Ligation: Implications for the Mechanism of Co-C Bond Activation by Class I Cobalamin-Dependent Isomerases. Inorg. Chem. 2015, 54 (8), 3736-3747. 10.1021/ic502665x

Broering, E. P.; Dillon, S.; Gale, E. M.; Steiner, R. A.; Telser, J.; Brunold, T. C.; Harrop, T. C., Accessing Ni(III)-Thiolate Versus Ni(II)-Thiyl Bonding in a Family of Ni-N2S2 Synthetic Models of NiSOD. Inorg. Chem. 2015, 54 (8), 3815-3828. 10.1021/ic503124f

Blaesi, E. J.; Fox, B. G.; Brunold, T. C., Spectroscopic and Computational Investigation of the H155A Variant of Cysteine Dioxygenase: Geometric and Electronic Consequences of a Third-Sphere Amino Acid Substitution. Biochemistry 2015, 54 (18), 2874-2884. 10.1021/acs.biochem.5b00171

Ryland, B. L.; McCann, S. D.; Brunold, T. C.; Stahl, S. S., Mechanism of Alcohol Oxidation Mediated by Copper(II) and Nitroxyl Radicals. Journal of the American Chemical Society 2014, 136 (34), 12166-12173. 10.1021/ja5070137

Pallares, I. G.; Moore, T. C.; Escalante-Semerena, J. C.; Brunold, T. C., Spectroscopic Studies of the Salmonella enterica Adenosyltransferase Enzyme SeCobA: Molecular-Level Insight into the Mechanism of Substrate Cob(II)alamin Activation. Biochemistry 2014, 53 (50), 7969-7982. 10.1021/bi5011877

Pallares, I. G.; Brunold, T. C., Spectral and Electronic Properties of Nitrosylcobalamin. Inorg. Chem. 2014, 53 (14), 7676-7691. 10.1021/ic500986x

Blaesi, E. J.; Fox, B. G.; Brunold, T. C., Spectroscopic and Computational Investigation of Iron(III) Cysteine Dioxygenase: Implications for the Nature of the Putative Superoxo-Fe(III) Intermediate. Biochemistry 2014, 53 (36), 5759-5770. 10.1021/bi500767x

Park, K.; Brunold, T. C., Combined Spectroscopic and Computational Analysis of the Vibrational Properties of Vitamin B-12 in its Co3+, Co2+, and Co1+ Oxidation States. Journal of Physical Chemistry B 2013, 117 (18), 5397-5410. 10.1021/jp309392u

Jackson, T. A.; Gutman, C. T.; Maliekal, J.; Miller, A. F.; Brunold, T. C., Geometric and Electronic Structures of Manganese-Substituted Iron Superoxide Dismutase. Inorg. Chem. 2013, 52 (6), 3356-3367. 10.1021/ic302867y

Gutman, C. T.; Guzei, I. A.; Brunold, T. C., Structural, Spectroscopic, and Computational Characterization of the Azide Adduct of Fe-III(2,6-diacetylpyridinebis(semioxamazide)), a Functional Analogue of Iron Superoxide Dismutase. Inorg. Chem. 2013, 52 (15), 8909-8918. 10.1021/ic401098x

Blaesi, E. J.; Gardner, J. D.; Fox, B. G.; Brunold, T. C., Spectroscopic and computational characterization of the NO adduct of substrate-bound Fe(II) cysteine dioxygenase: Insights into the mechanism of O2 activation. Biochemistry 2013, 52 (35), 6040-6051. 10.1021/bi400825c

Reig, A. J.; Conrad, K. S.; Brunold, T. C., Combined Spectroscopic/Computational Studies of Vitamin B-12 Precursors: Geometric and Electronic Structures of Cobinamides. Inorg. Chem. 2012, 51 (5), 2867-2879. 10.1021/ic202052g

Park, K.; Mera, P. E.; Escalante-Semerena, J. C.; Brunold, T. C., 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. Inorg. Chem. 2012, 51 (8), 4482-4494. 10.1021/ic202096x

King, A. E.; Ryland, B. L.; Brunold, T. C.; Stahl, S. S., Kinetic and Spectroscopic Studies of Aerobic Copper(II)-Catalyzed Methoxylation of Arylboronic Esters and Insights into Aryl Transmetalation to Copper(II). Organometallics 2012, 31 (22), 7948-7957. 10.1021/om300586p

Gutman, C. T.; Brunold, T. C., Spectroscopic and computational studies of a small-molecule functional mimic of iron superoxide dismutase, Iron 2,6-diacetylpyridinebis(semioxamazide). Inorg. Chem. 2012, 51 (23), 12729-12737. 10.1021/ic301547z

Fleischhacker, A. S.; Stubna, A.; Hsueh, K. L.; Guo, Y. S.; Teter, S. J.; Rose, J. C.; Brunold, T. C.; Markley, J. L.; Munck, E.; Kiley, P. J., Characterization of the 2Fe-2S Cluster of Escherichia coli Transcription Factor IscR. Biochemistry 2012, 51 (22), 4453-4462. 10.1021/bi3003204

Conrad, K. S.; Brunold, T. C., Spectroscopic and Computational Studies of Glutathionylcobalamin: Nature of Co-S Bonding and Comparison to Co-C Bonding in Coenzyme B(12). Inorg. Chem. 2011, 50 (18), 8755-8766. 10.1021/ic200428r

Van Heuvelen, K. M.; Kieber-Emmons, M. T.; Riordan, C. G.; Brunold, T. C., 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. Inorg. Chem. 2010, 49 (7), 3104-3112.

Van Heuvelen, K. M.; Cho, J.; Riordan, C. G.; Brunold, T. C., 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. Inorg. Chem. 2010, 49 (7), 3113-3120.

Van Heuvelen, K. M.; Cho, J.; Dingee, T.; Riordan, C. G.; Brunold, T. C., Spectroscopic and Computational Studies of a Series of High-Spin Ni(II) Thiolate Complexes. Inorg. Chem. 2010, 49 (14), 6535-6544.

Ryan, K. C.; Johnson, O. E.; Cabelli, D. E.; Brunold, T. C.; Maroney, M. J., Nickel superoxide dismutase: structural and functional roles of Cys2 and Cys6. Journal of Biological Inorganic Chemistry 2010, 15 (5), 795-807.

Johnson, O. E.; Ryan, K. C.; Maroney, M. J.; Brunold, T. C., 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 (5), 777-793.

Gardner, J. D.; Yi, L.; Ragsdale, S. W.; Brunold, T. C., Spectroscopic insights into axial ligation and active-site H-bonding in substrate-bound human heme oxygenase-2. Journal of Biological Inorganic Chemistry 2010, 15 (7), 1117-1127.

Gardner, J. D.; Pierce, B. S.; Fox, B. G.; Brunold, T. C., Spectroscopic and Computational Characterization of Substrate-Bound Mouse Cysteine Dioxygenase: Nature of the Ferrous and Ferric Cysteine Adducts and Mechanistic Implications. Biochemistry 2010, 49 (29), 6033-6041.

Liptak, M. D.; Fleischhacker, A. S.; Matthews, R. G.; Telser, J.; Brunold, T. C., Spectroscopic and Computational Characterization of the Base-off Forms of Cob(II)alamin. Journal of Physical Chemistry B 2009, 113 (15), 5245-5254.

King, A. E.; Brunold, T. C.; Stahl, S. S., 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-+.

Kieber-Emmons, M. T.; Van Heuvelen, K. M.; Brunold, T. C.; Riordan, C. G., Synthesis and Spectroscopic Identification of a mu-1,2-Disulfidodinickel Complex. Journal of the American Chemical Society 2009, 131 (2), 440-+.

Brunold, T. C.; Conrad, K. S.; Liptak, M. D.; Park, K., Spectroscopically validated density functional theory studies of the B-12 cofactors and their interactions with enzyme active sites. Coord. Chem. Rev. 2009, 253 (5-6), 779-794.

Park, K.; Mera, P. E.; Escalante-Semerena, J. C.; Brunold, T. C., 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), 9007-9015.

Maurice, M. S.; Mera, P.; Park, K.; Brunold, T. C.; Escalante-Semerena, J. C.; 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 (21), 5755-5766.

Liptak, M. D.; Datta, S.; Matthews, R. G.; Brunold, T. C., 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.

Grove, L. E.; Xie, J.; Yikilmaz, E.; Miller, A.-F.; Brunold, T. C., Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase. Inorg. Chem. 2008, 47 (10), 3978-3992.

Grove, L. E.; Xie, J.; Yikilmaz, E.; Karapetyan, A.; Miller, A.-F.; Brunold, T. C., Spectroscopic and computational insights into second-sphere amino-acid tuning of substrate analogue/active-site interactions in iron(III) superoxide dismutase. Inorg. Chem. 2008, 47 (10), 3993-4004.

Grove, L. E.; Hallman, J. K.; Emerson, J. P.; Halfen, J. A.; Brunold, T. C., 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), 5762-5774. 10.1021/ic800073t

Grove, L. E.; Brunold, T. C., Second-Sphere Tuning of the Metal Ion Reduction Potentials in Iron and Manganese Superoxide Dismutases. Comments on Inorganic Chemistry 2008, 29 (5-6), 134-168.

Cho, J.; Van Heuvelen, K. M.; Yap, G. P. A.; Brunold, T. C.; Riordan, C. G., New synthetic routes to a disulfidodinickel(II) complex: Characterization and reactivity of a Ni-2(mu-eta(2):eta(2)-S-2) core. Inorg. Chem. 2008, 47 (10), 3931-3933.

Yikilmaz, E.; Porta, J.; Grove, L. E.; Vahedi-Faridi, A.; Bronshteyn, Y.; Brunold, T. C.; Borgstahl, G. E. O.; 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 (32), 9927-9940.

Pierce, B. S.; Gardner, J. D.; Bailey, L. J.; Brunold, T. C.; Fox, B. G., 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), 8569-8578.

Liptak, M. D.; Fleischhacker, A. S.; Matthews, R. G.; Brunold, T. C., Probing the role of the histidine 759 ligand in cobalamin-dependent methionine synthase. Biochemistry 2007, 46 (27), 8024-8035.

Fiedler, A. T.; Brunold, T. C., 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), 8511-8523. 10.1021/ic061237k

Brunold, T. C., Synthetic iron-oxo “diamond core” mimics structure of key intermediate in methane monooxygenase catalytic cycle. Proc. Natl. Acad. Sci. U. S. A. 2007, 104 (52), 20641-20642.

Bierman, M. J.; Van Heuvelen, K. M.; Schmeisser, D.; Brunold, T. C.; Jin, S., Ferromagnetic semiconducting EuO nanorods. Advanced Materials 2007, 19 (18), 2677-+.

Stich, T. A.; Seravalli, J.; Venkateshrao, S.; Spiro, T. G.; Ragsdale, S. W.; Brunold, T. C., Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica. Journal of the American Chemical Society 2006, 128 (15), 5010-5020.

Liptak, M. D.; Brunold, T. C., 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 (28), 9144.

Kieber-Emmons, M. T.; Annaraj, J.; Seo, M. S.; Van Heuvelen, K. M.; Tosha, T.; Kitagawa, T.; Brunold, T. C.; Nam, W.; Riordan, C. G., Identification of an “end-on” nickel-superoxo adduct, [Ni(tmc)(O-2)](+). Journal of the American Chemical Society 2006, 128 (44), 14230.

Dey, M.; Kunz, R. C.; Van Heuvelen, K. M.; Craft, J. L.; Horng, Y. C.; Tang, Q.; Bocian, D. F.; George, S. J.; Brunold, T. C.; Ragsdale, S. W., 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), 11915-11933. 10.1021/bi0613269

Stich, T. A.; Yamanishi, M.; Banerjee, R.; Brunold, T. C., 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), 7660-7661.

Stich, T. A.; Buan, N. R.; Escalante-Semerena, J. C.; Brunold, T. C., 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), 8710-8719.

Schenker, R.; Mock, M. T.; Kleber-Emmons, M. T.; Riordan, C. G.; Brunold, T. C., Spectroscopic and computational studies on [Ni(tmc)CH3]OTf: Implications for Ni-methyl bonding in the A cluster of acetyl-CoA synthase. Inorg. Chem. 2005, 44 (10), 3605-3617.

Schenker, R.; Kieber-Emmons, M. T.; Riordan, C. G.; Brunold, T. C., 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. Inorg. Chem. 2005, 44 (6), 1752-1762.

Jackson, T. A.; Karapetian, A.; Miller, A. F.; Brunold, T. C., 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), 1504-1520.

Fiedler, A. T.; Halfen, H. L.; Halfen, J. A.; Brunold, T. C., 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), 1675-1689.

Fiedler, A. T.; Bryngelson, P. A.; Maroney, M. J.; Brunold, T. C., Spectroscopic and computational studies of Ni superoxide dismutase: Electronic structure contributions to enzymatic function. Journal of the American Chemical Society 2005, 127 (15), 5449-5462.

Fiedler, A. T.; Brunold, T. C., 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 (12), 653-666.

Fiedler, A. T.; Brunold, T. C., 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), 9322-9334.

Fiedler, A. T.; Brunold, T. C., 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), 1794-1809.

Brooks, A. J.; Vlasie, M.; Banerjee, R.; Brunold, T. C., 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), 16522-16528.

Brooks, A. J.; Fox, C. C.; Marsh, E. N. G.; Vlasie, M.; Banerjee, R.; Brunold, T. C., Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase. Biochemistry 2005, 44 (46), 15167-15181.

Stich, T. A.; Buan, N. R.; Brunold, T. C., 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), 9735-9749.

Skulan, A. J.; Brunold, T. C.; Baldwin, J.; Saleh, L.; Bollinger Jr, J. M.; Solomon, E. I., 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), 8842-8855. 10.1021/ja049106a

Krzystek, J.; Zvyagin, S. A.; Ozarowski, A.; Fiedler, A. T.; Brunold, T. C.; Telser, J., Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II). Journal of the American Chemical Society 2004, 126 (7), 2148-2155.

Krzystek, J.; Fiedler, A. T.; Sokol, J. J.; Ozarowski, A.; Zvyagin, S. A.; Brunold, T. C.; Long, J. R.; Brunel, L. C.; Telser, J., Pseudooctahedral complexes of vanadium(III): Electronic structure investigation by magnetic and electronic spectroscopy. Inorg. Chem. 2004, 43 (18), 5645-5658.

Kieber-Emmons, M. T.; Schenker, R.; Yap, G. P. A.; Brunold, T. C.; Riordan, C. G., Spectroscopic elucidation of a peroxo Ni2(μ-O2) intermediate derived from a nickel(I) complex and dioxygen. Angewandte Chemie – International Edition 2004, 43 (48), 6716-6718. 10.1002/anie.200460747

Jackson, T. A.; Karapetian, A.; Miller, A. F.; Brunold, T. C., 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), 12477-12491.

Jackson, T. A.; Brunold, T. C., 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), 461-470.

Fujita, K.; Schenker, R.; Gu, W. W.; Brunold, T. C.; Cramer, S. P.; Riordan, C. G., A monomeric nickel-dioxygen adduct derived from a nickel(I) complex, and O-2. Inorg. Chem. 2004, 43 (11), 3324-3326.

Fox, D. C.; Fiedler, A. T.; Halfen, H. L.; Brunold, T. C.; Halfen, J. A., 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), 7627-7638.

Craft, J. L.; Horng, Y. C.; Ragsdale, S. W.; Brunold, T. C., Nickel oxidation states of F-430 cofactor in methyl-coenzyme M reductase. Journal of the American Chemical Society 2004, 126 (13), 4068-4069.

Craft, J. L.; Horng, Y. C.; Ragsdale, S. W.; Brunold, T. C., Spectroscopic and computational characterization of the nickel-containing F-430 cofactor of methyl-coenzyme M reductase. Journal of Biological Inorganic Chemistry 2004, 9 (1), 77-89.

Brunold, T. C., 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 (5), 533-541.

Brunold, T. C., Combined spectroscopic/computational studies of metal centers in proteins and cofactors: Application to coenzyme B-12. Chimia 2004, 58 (4), 186-193.

Brooks, A. J.; Vlasie, M.; Banerjee, R.; Brunold, T. C., 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), 8167-8180.

Stich, T. A.; Brooks, A. J.; Buan, N. R.; Brunold, T. C., Spectroscopic and computational studies of Co3+-corrinoids: Spectral and electronic properties of the B-12 cofactors and biologically relevant precursors. Journal of the American Chemical Society 2003, 125 (19), 5897-5914.

Schenker, R. P.; Brunold, T. C., 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), 13962-13963.

Jackson, T. A.; Yikilmaz, E.; Miller, A. F.; Brunold, T. C., 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 [Review]. Journal of the American Chemical Society 2003, 125 (27), 8348-8363.

Craft, J. L.; Mandimutsira, B. S.; Flujita, K.; Riordan, C. G.; Brunold, T. C., Spectroscopic and computational studies of a Ni+-CO model complex: Implications for the acetyl-CoA synthase catalytic mechanism. Inorg. Chem. 2003, 42 (3), 859-867.

Yikilmaz, E.; Xie, J.; Brunold, T. C.; 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 (14), 3482-3483.

Xie, J.; Yikilmaz, E.; Miller, A. F.; Brunold, T. C., Second-sphere contributions to substrate-analogue binding in iron(III) superoxide dismutase. Journal of the American Chemical Society 2002, 124 (14), 3769-3774.

Schenker, R.; Mandimutsira, B. S.; Riordan, C. G.; Brunold, T. C., 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 (46), 13842-13855. 10.1021/ja027049k

Maliekal, J.; Karapetian, A.; Vance, C.; Yikilmaz, E.; Wu, Q.; Jackson, T.; Brunold, T. C.; Spiro, T. G.; 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 (50), 15064-15075.

Jackson, T. A.; Xie, J.; Yikilmaz, E.; Miller, A.-F.; Brunold, T. C., 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), 10833-10845.

Craft, J. L.; Ludden, P. W.; Brunold, T. C., Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: Nature of the iron-sulfur clusters. Biochemistry 2002, 41 (5), 1681-1688.

Mandimutsira, B. S.; Yamarik, J. L.; Brunold, T. C.; Gu, W. W.; Cramer, S. P.; Riordan, C. G., Dioxygen activation by a nickel thioether complex: Characterization of a Ni-2(III)(mu-O)(2) core. Journal of the American Chemical Society 2001, 123 (37), 9194-9195.

Brunold, T. C.; Craft, J. L.; Ludden, P. W., Spectroscopic insights into the molecular mechanism of CO oxidation catalyzed by CO dehydrogenase. J. Inorg. Biochem. 2001, 86 (1), 160-160.

Solomon, E. I.; Brunold, T. C.; Davis, M. I.; Kemsley, J. N.; Lee, S. K.; Lehnert, N.; Neese, F.; Skulan, A. J.; Yang, Y. S.; Zhou, J., Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews 2000, 100 (1), 235-349.

Brunold, T. C.; Gamelin, D. R.; Solomon, E. I., Excited-state exchange coupling in bent Mn(III)-O-Mn(III) complexes: Dominance of the π/σ superexchange pathway and its possible contributions to the reactivities of binuclear metalloproteins. Journal of the American Chemical Society 2000, 122 (35), 8511-8523. 10.1021/ja000264l

Brunold, T. C.; Solomon, E. I., Reversible dioxygen binding to hemerythrin. 2. Mechanism of the proton- coupled two-electron transfer to O2 at a single iron center. Journal of the American Chemical Society 1999, 121 (36), 8288-8295. 10.1021/ja992234s

Brunold, T. C.; Solomon, E. I., Reversible dioxygen binding to hemerythrin. 1. Electronic structures of deoxy- and oxyhemerythrin. Journal of the American Chemical Society 1999, 121 (36), 8277-8287. 10.1021/ja990334s

Schenker, R. P.; Brunold, T. C.; Gudel, H. U., Synthesis and optical spectroscopy of Mn O-4(2-) doped crystals of Cs2CrO4, SrCrO4, CsBr and CsI. Inorg. Chem. 1998, 37 (5), 918-927. 10.1021/ic971004g

Reinen, D.; Brunold, T. C.; Gudel, H. U.; Yordanov, N. D., The nature of the colour centre in manganese blue. Zeitschrift Fur Anorganische Und Allgemeine Chemie 1998, 624 (3), 438-442. 10.1002/(sici)1521-3749(199803)624:3<438::aid-zaac438>3.0.co;2-v

Brunold, T. C.; Tamura, N.; Kitajima, N.; Moro-Oka, Y.; Solomon, E. I., Spectroscopic study of [Fe2(O2)(OBz)2{HB(pz’)3}2]: Nature of the μ-1,2 peroxide-Fe(III) bond and its possible relevance to O2 activation by non-heme iron enzymes. Journal of the American Chemical Society 1998, 120 (23), 5674-5690. 10.1021/ja980129x

Brunold, T. C.; Gamelin, D. R.; Stemmler, T. L.; Mandal, S. K.; Armstrong, W. H.; Penner-Hahn, J. E.; Solomon, E. I., Spectroscopic studies of oxidized manganese catalase and μ-oxo-bridged dimanganese(III) model complexes: Electronic structure of the active site and its relation to catalysis. Journal of the American Chemical Society 1998, 120 (34), 8724-8738. 10.1021/ja981394l

Atanasov, M.; Brunold, T. C.; Gudel, H. U.; 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. Inorg. Chem. 1998, 37 (18), 4589-4602. 10.1021/ic971014h

Hazenkamp, M. F.; Brunold, T. C.; Gudel, H. U., Laser potential of CrO4(3-)- and MnO4(2-)-doped crystals. J. Lumin. 1997, 72-4, 675-676. 10.1016/s0022-2313(96)00249-9

Brunold, T. C.; Hazenkamp, M. F.; Gudel, H. U., Luminescence of CrO4(3-) and MnO4(2-) in various hosts. J. Lumin. 1997, 72-4, 164-165. 10.1016/s0022-2313(96)00179-2

Brunold, T. C.; Gudel, H. U.; 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 (9), 2373-2377. 10.1364/josab.14.002373

Brunold, T. C.; Gudel, H. U.; Kaminskii, A. A., Optical spectroscopy of V4+ doped crystals of Mg2SiO4 and Ca2GeO4. Chem. Phys. Lett. 1997, 271 (4-6), 327-334. 10.1016/s0009-2614(97)00466-1

Brunold, T. C.; Gudel, H. U.; Hazenkamp, M. F.; Huber, G.; Kuck, S., Excited state absorption measurements and laser potential of Cr4+ doped Ca2GeO4. Applied Physics B-Lasers and Optics 1997, 64 (6), 647-650. 10.1007/s003400050227

Brunold, T. C.; Gudel, H. U.; Cavalli, E., Optical spectroscopy of Ni2+ doped crystals of Zn2SiO4. Chem. Phys. Lett. 1997, 268 (5-6), 413-420. 10.1016/s0009-2614(97)00237-6

Brunold, T. C.; Gudel, H. U., Absorption and luminescence spectroscopy of MnO42–doped crystals of BaSO4. Inorg. Chem. 1997, 36 (9), 1946-1954. 10.1021/ic9611711

Brunold, T. C.; Gudel, H. U., Ruthenium(VI) doped into single crystals with the BaSO4 and beta-K2SO4 structures: Optical absorption spectra of RuO42. Inorg. Chem. 1997, 36 (10), 2084-2091. 10.1021/ic961314j

Brunold, T. C.; Gudel, H. U.; Riley, M. J., Jahn-Teller effect in the ground and excited states of MnO42- doped into Cs2SO4. J. Chem. Phys. 1996, 105 (18), 7931-7941. 10.1063/1.472709

Brunold, T. C.; Gudel, H. U.; Cavalli, E., Absorption and luminescence spectroscopy of Zn2SiO4 willemite crystals doped with Co2+. Chem. Phys. Lett. 1996, 252 (1-2), 112-120. 10.1016/s0009-2614(96)80018-2

Brunold, T. C.; Gudel, H. U., Near-infrared emission form MnO42- in various host lattices. Chem. Phys. Lett. 1996, 249 (1-2), 77-80. 10.1016/0009-2614(95)01362-8

Brunold, T. C.; Gudel, H. U., Absorption and luminescence spectroscopy of manganese-doped BaSO4 crystals. Chem. Phys. Lett. 1996, 257 (1-2), 123-129. 10.1016/0009-2614(96)00507-6

Wagner, B.; Reinen, D.; Brunold, T. C.; Gudel, H. U., IRON(VI) IN TETRAHEDRAL OXO COORDINATION – A SINGLE-CRYSTAL EPR STUDY. Inorg. Chem. 1995, 34 (7), 1934-1942. 10.1021/ic00111a046

Brunold, T. C.; Hazenkamp, M. F.; Gudel, H. U., MANGANATE(VI) – A NOVEL NEAR-INFRARED BROAD-BAND EMITTER. Journal of the American Chemical Society 1995, 117 (20), 5598-5599. 10.1021/ja00125a027

Brunold, T. C.; Gudel, H. U.; Kuck, S.; Huber, G., Excited state properties of ferrate(VI) doped crystals of K2SO4 and K2CrO4. J. Lumin. 1995, 65 (6), 293-301. 10.1016/0022-2313(95)00082-8

Colombo, M. G.; Brunold, T. C.; Riedener, T.; Gudel, H. U.; Fortsch, M.; Burgi, H. B., FACIAL TRIS CYCLOMETALATED RH3+ AND IR3+ COMPLEXES – THEIR SYNTHESIS, STRUCTURE, AND OPTICAL SPECTROSCOPIC PROPERTIES. Inorg. Chem. 1994, 33 (3), 545-550. 10.1021/ic00081a024

Brunold, T. C.; Hauser, A.; Gudel, H. U., ABSORPTION AND LUMINESCENCE SPECTROSCOPY OF FERRATE(VI) DOPED INTO CRYSTALS OF K2MO4 (M=S, SE, CR, MO). J. Lumin. 1994, 59 (5), 321-332. 10.1016/0022-2313(94)90059-0