Thomas C. Brunold - Publications

Affiliations: 
Chemistry University of Wisconsin, Madison, Madison, WI 
Area:
geometric and electronic properties of catalytically active metal centers in proteins
Website:
http://www.chem.wisc.edu/users/brunold

127 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Tavares NK, Stracey N, Brunold TC, Escalante-Semerena JC. The L-Thr kinase/ L-Thr-phosphate decarboxylase (CobD) enzyme from Methanosarcina mazei Gö1 contains metallocenters needed for optimal activity. Biochemistry. PMID 31268299 DOI: 10.1021/acs.biochem.9b00268  0.64
2018 Campanello GC, Ruetz M, Dodge GJ, Gouda H, Gupta A, Twahir UT, Killian MM, Watkins D, Rosenblatt DS, Brunold TC, Warncke K, Smith JL, Banerjee R. Sacrificial Cobalt-carbon Bond Homolysis in Coenzyme B12 as a Cofactor Conservation Strategy. Journal of the American Chemical Society. PMID 30282455 DOI: 10.1021/jacs.8b08659  0.44
2018 Huang HT, Dillon S, Ryan KC, Campecino JO, Watkins OE, Cabelli DE, Brunold TC, Maroney MJ. The Role of Mixed Amine/Amide Ligation in Nickel Superoxide Dismutase. Inorganic Chemistry. PMID 30281299 DOI: 10.1021/acs.inorgchem.8b01499  0.4
2018 Stracey N, Costa FG, Escalante-Semerena JC, Brunold TC. Spectroscopic Study of the EutT Adenosyltransferase from Listeria monocytogenes: Evidence for the Formation of a Four-Coordinate Cob(II)alamin Intermediate. Biochemistry. PMID 30071158 DOI: 10.1021/acs.biochem.8b00743  0.64
2017 Corcos AR, Roy MD, Killian MM, Dillon S, Brunold TC, Berry JF. Electronic Structure of Anilinopyridinate-Supported Ru2(5+) Paddlewheel Compounds. Inorganic Chemistry. PMID 29140085 DOI: 10.1021/acs.inorgchem.7b02557  0.44
2017 Wang P, Killian MM, Saber MR, Qiu T, Yap GPA, Popescu CV, Rosenthal J, Dunbar KR, Brunold TC, Riordan CG. Electronic, Magnetic, and Redox Properties and O2 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. Inorganic Chemistry. PMID 28809555 DOI: 10.1021/acs.inorgchem.7b01491  1
2017 Li Z, Shanmuganathan A, Ruetz M, Yamada K, Lesniak NA, Kraeutler B, Brunold TC, Koutmos M, Banerjee R. Coordination Chemistry Controls the Thiol Oxidase Activity of the B12 Trafficking Protein CblC. The Journal of Biological Chemistry. PMID 28442570 DOI: 10.1074/jbc.M117.788554  0.36
2017 Acheson JF, Bailey LJ, Brunold TC, Fox BG. In-crystal reaction cycle of a toluene-bound diiron hydroxylase. Nature. PMID 28346937 DOI: 10.1038/nature21681  0.6
2017 Pallares IG, Moore TC, Escalante-Semerena JC, Brunold TC. Spectroscopic Studies of the EutT Adenosyltransferase from Salmonella enterica: Evidence of a Tetrahedrally Coordinated Divalent Transition Metal Cofactor with Cysteine Ligation. Biochemistry. PMID 28045498 DOI: 10.1021/acs.biochem.6b00750  0.64
2016 Fischer AA, Stracey N, Lindeman SV, Brunold TC, Fiedler AT. Synthesis, X-ray Structures, Electronic Properties, and O2/NO Reactivities of Thiol Dioxygenase Active-Site Models. Inorganic Chemistry. PMID 27801576 DOI: 10.1021/acs.inorgchem.6b01931  1
2016 Park K, Mera PE, Escalante-Semerena JC, Brunold TC. 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 : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 27383231 DOI: 10.1007/s00775-016-1371-x  0.92
2016 Bostelaar T, Vitvitsky V, Kumutima J, Lewis BE, Yadav PK, Brunold TC, Filipovic M, Lehnert N, Stemmler TL, Banerjee R. HYDROGEN SULFIDE OXIDATION BY MYOGLOBIN. Journal of the American Chemical Society. PMID 27310035 DOI: 10.1021/jacs.6b03456  1
2016 Pallares IG, Moore TC, Escalante-Semerena JC, Brunold TC. Spectroscopic studies of the EutT adenosyltransferase from Salmonella enterica: Mechanism of four-coordinate Co(II)Cbl formation. Journal of the American Chemical Society. PMID 26886077 DOI: 10.1021/jacs.5b11708  1
2015 Park K, Mera PE, Moore TC, Escalante-Semerena JC, Brunold TC. Unprecedented Mechanism Employed by the Salmonella enterica EutT ATP:Co(I) rrinoid Adenosyltransferase Precludes Adenosylation of Incomplete Co(II) rrinoids. Angewandte Chemie (International Ed. in English). 54: 7158-61. PMID 25914129 DOI: 10.1002/anie.201501930  1
2015 Blaesi EJ, Fox BG, Brunold TC. Spectroscopic and Computational Investigation of the H155A Variant of Cysteine Dioxygenase: Geometric and Electronic Consequences of a Third-Sphere Amino Acid Substitution. Biochemistry. 54: 2874-84. PMID 25897562 DOI: 10.1021/acs.biochem.5b00171  1
2015 Conrad KS, Jordan CD, Brown KL, Brunold TC. 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. Inorganic Chemistry. 54: 3736-47. PMID 25839944 DOI: 10.1021/ic502665x  1
2015 Broering EP, Dillon S, Gale EM, Steiner RA, Telser J, Brunold TC, Harrop TC. Accessing Ni(III)-thiolate versus Ni(II)-thiyl bonding in a family of Ni-N2S2 synthetic models of NiSOD. Inorganic Chemistry. 54: 3815-28. PMID 25835183 DOI: 10.1021/ic503124f  1
2015 Ryan KC, Guce AI, Johnson OE, Brunold TC, Cabelli DE, Garman SC, Maroney MJ. Nickel superoxide dismutase: structural and functional roles of His1 and its H-bonding network. Biochemistry. 54: 1016-27. PMID 25580509 DOI: 10.1021/bi501258u  0.4
2014 Pallares IG, Moore TC, Escalante-Semerena JC, Brunold TC. Spectroscopic studies of the Salmonella enterica adenosyltransferase enzyme SeCobA: molecular-level insight into the mechanism of substrate Cob(II)alamin activation. Biochemistry. 53: 7969-82. PMID 25423616 DOI: 10.1021/bi5011877  1
2014 Blaesi EJ, Fox BG, Brunold TC. Spectroscopic and computational investigation of iron(III) cysteine dioxygenase: implications for the nature of the putative superoxo-Fe(III) intermediate. Biochemistry. 53: 5759-70. PMID 25093959 DOI: 10.1021/bi500767x  1
2014 Ryland BL, McCann SD, Brunold TC, Stahl SS. Mechanism of alcohol oxidation mediated by copper(II) and nitroxyl radicals. Journal of the American Chemical Society. 136: 12166-73. PMID 25090238 DOI: 10.1021/ja5070137  1
2014 Pallares IG, Brunold TC. Spectral and electronic properties of nitrosylcobalamin. Inorganic Chemistry. 53: 7676-91. PMID 25003241 DOI: 10.1021/ic500986x  1
2013 Blaesi EJ, Gardner JD, Fox BG, Brunold TC. Spectroscopic and computational characterization of the NO adduct of substrate-bound Fe(II) cysteine dioxygenase: insights into the mechanism of O2 activation. Biochemistry. 52: 6040-51. PMID 23906193 DOI: 10.1021/bi400825c  1
2013 Gutman CT, Guzei IA, Brunold TC. Structural, spectroscopic, and computational characterization of the azide adduct of Fe(III)(2,6-diacetylpyridinebis(semioxamazide)), a functional analogue of iron superoxide dismutase. Inorganic Chemistry. 52: 8909-18. PMID 23875582 DOI: 10.1021/ic401098x  1
2013 Park K, Brunold TC. Combined spectroscopic and computational analysis of the vibrational properties of vitamin B12 in its Co3+, Co2+, and Co1+ oxidation states. The Journal of Physical Chemistry. B. 117: 5397-410. PMID 23477417 DOI: 10.1021/jp309392u  1
2013 Jackson TA, Gutman CT, Maliekal J, Miller AF, Brunold TC. Geometric and electronic structures of manganese-substituted iron superoxide dismutase. Inorganic Chemistry. 52: 3356-67. PMID 23461587 DOI: 10.1021/ic302867y  1
2012 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. 31: 7948-7957. PMID 23204631 DOI: 10.1021/om300586p  1
2012 Gutman CT, Brunold TC. Spectroscopic and computational studies of a small-molecule functional mimic of iron superoxide dismutase, iron 2,6-diacetylpyridinebis(semioxamazide). Inorganic Chemistry. 51: 12729-37. PMID 23140435 DOI: 10.1021/ic301547z  1
2012 Fleischhacker AS, Stubna A, Hsueh KL, Guo Y, Teter SJ, Rose JC, Brunold TC, Markley JL, Münck E, Kiley PJ. Characterization of the [2Fe-2S] cluster of Escherichia coli transcription factor IscR. Biochemistry. 51: 4453-62. PMID 22583201 DOI: 10.1021/bi3003204  1
2012 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. 51: 4482-94. PMID 22480351 DOI: 10.1021/ic202096x  1
2012 Reig AJ, Conrad KS, Brunold TC. Combined spectroscopic/computational studies of vitamin B12 precursors: geometric and electronic structures of cobinamides. Inorganic Chemistry. 51: 2867-79. PMID 22332807 DOI: 10.1021/ic202052g  1
2011 Conrad KS, Brunold TC. Spectroscopic and computational studies of glutathionylcobalamin: nature of Co-S bonding and comparison to Co-C bonding in coenzyme B12. Inorganic Chemistry. 50: 8755-66. PMID 21859072 DOI: 10.1021/ic200428r  1
2010 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. 49: 6535-44. PMID 20565082 DOI: 10.1021/ic100362q  1
2010 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 : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 1117-27. PMID 20502928 DOI: 10.1007/s00775-010-0672-8  1
2010 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. 49: 6033-41. PMID 20397631 DOI: 10.1021/bi100189h  1
2010 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 : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 777-93. PMID 20333422 DOI: 10.1007/s00775-010-0641-2  1
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 : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 795-807. PMID 20333421 DOI: 10.1007/s00775-010-0645-y  1
2010 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. 49: 3113-20. PMID 20199100 DOI: 10.1021/ic901731b  1
2010 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. 49: 3104-12. PMID 20199095 DOI: 10.1021/ic901733h  1
2009 Liptak MD, Van Heuvelen KM, Brunold TC. Computational studies of bioorganometallic enzymes and cofactors. Metal Ions in Life Sciences. 6: 417-60. PMID 20877802 DOI: 10.1039/BK9781847559159-00417  1
2009 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. 131: 5044-5. PMID 19309072 DOI: 10.1021/ja9006657  1
2009 Liptak MD, Fleischhacker AS, Matthews RG, Telser J, Brunold TC. Spectroscopic and computational characterization of the base-off forms of cob(II)alamin. The Journal of Physical Chemistry. B. 113: 5245-54. PMID 19298066 DOI: 10.1021/jp810136d  1
2009 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. 131: 440-1. PMID 19099477 DOI: 10.1021/ja807735a  1
2009 Brunold TC, Conrad KS, Liptak MD, Park K. Spectroscopically validated density functional theory studies of the B12 cofactors and their interactions with enzyme active sites Coordination Chemistry Reviews. 253: 779-794. DOI: 10.1016/j.ccr.2008.09.013  1
2008 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 B12 cofactor. Journal of the American Chemical Society. 130: 16374-81. PMID 19006389 DOI: 10.1021/ja8038129  1
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. 47: 9007-15. PMID 18672897 DOI: 10.1021/bi800419e  1
2008 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. Inorganic Chemistry. 47: 5762-74. PMID 18533647 DOI: 10.1021/ic800073t  1
2008 St Maurice M, Mera P, Park K, Brunold TC, Escalante-Semerena JC, Rayment I. Structural characterization of a human-type corrinoid adenosyltransferase confirms that coenzyme B12 is synthesized through a four-coordinate intermediate. Biochemistry. 47: 5755-66. PMID 18452306 DOI: 10.1021/bi800132d  1
2008 Grove LE, Xie J, Yikilmaz E, Miller AF, Brunold TC. Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase. Inorganic Chemistry. 47: 3978-92. PMID 18433120 DOI: 10.1021/ic702412y  1
2008 Grove LE, Xie J, Yikilmaz E, Karapetyan A, Miller AF, 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. 47: 3993-4004. PMID 18433119 DOI: 10.1021/ic702414m  1
2008 Cho J, Van Heuvelen KM, Yap GP, Brunold TC, Riordan CG. New synthetic routes to a disulfidodinickel(II) complex: characterization and reactivity of a Ni2(mu-eta2:eta2-S2) core. Inorganic Chemistry. 47: 3931-3. PMID 18410087 DOI: 10.1021/ic800321x  1
2008 Grove LE, Brunold TC. Second-sphere tuning of the metal ion reduction potentials in iron and manganese superoxide dismutases Comments On Inorganic Chemistry. 29: 134-168. DOI: 10.1080/02603590802429529  1
2007 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. 104: 20641-2. PMID 18093936 DOI: 10.1073/pnas.0710734105  1
2007 Yikilmaz E, Porta J, Grove LE, Vahedi-Faridi A, Bronshteyn Y, Brunold TC, Borgstahl GE, Miller AF. How can a single second sphere amino acid substitution cause reduction midpoint potential changes of hundreds of millivolts? Journal of the American Chemical Society. 129: 9927-40. PMID 17628062 DOI: 10.1021/ja069224t  1
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. 46: 8569-78. PMID 17602574 DOI: 10.1021/bi700662d  1
2007 Liptak MD, Fleischhacker AS, Matthews RG, Brunold TC. Probing the role of the histidine 759 ligand in cobalamin-dependent methionine synthase. Biochemistry. 46: 8024-35. PMID 17567043 DOI: 10.1021/bi700341y  1
2007 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. Inorganic Chemistry. 46: 8511-23. PMID 17305331 DOI: 10.1021/ic061237k  1
2007 Bierman MJ, Van Heuvelen KM, Schmeißer D, Brunold TC, Jin S. Ferromagnetic semiconducting EuO nanorods Advanced Materials. 19: 2677-2681. DOI: 10.1002/adma.200602612  1
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)(O2)]+. Journal of the American Chemical Society. 128: 14230-1. PMID 17076476 DOI: 10.1021/ja0644879  1
2006 Dey M, Kunz RC, Van Heuvelen KM, Craft JL, Horng YC, 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. 45: 11915-33. PMID 17002292 DOI: 10.1021/bi0613269  1
2006 Liptak MD, Brunold TC. Spectroscopic and computational studies of Co1+cobalamin: spectral and electronic properties of the "superreduced" B12 cofactor. Journal of the American Chemical Society. 128: 9144-56. PMID 16834388 DOI: 10.1021/ja061433q  1
2006 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. 128: 5010-20. PMID 16608335 DOI: 10.1021/ja054690o  1
2005 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. 44: 9322-34. PMID 16323916 DOI: 10.1021/ic050946f  1
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. 127: 16522-8. PMID 16305240 DOI: 10.1021/ja0503736  1
2005 Brooks AJ, Fox CC, Marsh EN, Vlasie M, Banerjee R, Brunold TC. Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase. Biochemistry. 44: 15167-81. PMID 16285720 DOI: 10.1021/bi051094y  1
2005 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. 127: 8710-9. PMID 15954777 DOI: 10.1021/ja042142p  1
2005 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. 127: 7660-1. PMID 15913339 DOI: 10.1021/ja050546r  1
2005 Schenker R, Mock MT, Kieber-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. 44: 3605-17. PMID 15877445 DOI: 10.1021/ic0483996  1
2005 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. 127: 5449-62. PMID 15826182 DOI: 10.1021/ja042521i  1
2005 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. 44: 1794-809. PMID 15762706 DOI: 10.1021/ic048739n  1
2005 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 (O2)](OTf)2: nature of end-on peroxo-nickel(II) bonding and comparison with peroxo-copper(II) bonding. Inorganic Chemistry. 44: 1752-62. PMID 15762702 DOI: 10.1021/ic048584j  1
2005 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. 127: 1675-89. PMID 15701002 DOI: 10.1021/ja046939s  1
2005 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. 44: 1504-20. PMID 15683235 DOI: 10.1021/bi048639t  1
2005 Fiedler AT, Brunold TC. Spectroscopic and computational insights into the geometric, electronic, and magnetic properties of the H-cluster of Fe-only and hydrogeneses and relevant model complexes Chemtracts. 18: 653-666.  1
2004 Kieber-Emmons MT, Schenker R, Yap GP, Brunold TC, Riordan CG. Spectroscopic elucidation of a peroxo Ni2(mu-O2) intermediate derived from a nickel(I) complex and dioxygen. Angewandte Chemie (International Ed. in English). 43: 6716-8. PMID 15558642 DOI: 10.1002/anie.200460747  1
2004 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. 126: 12477-91. PMID 15453782 DOI: 10.1021/ja0482583  1
2004 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. 43: 5645-58. PMID 15332816 DOI: 10.1021/ic0493503  1
2004 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. 126: 9735-49. PMID 15291577 DOI: 10.1021/ja0481631  1
2004 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. 37: 461-70. PMID 15260508 DOI: 10.1021/ar030272h  1
2004 Skulan AJ, Brunold TC, Baldwin J, Saleh L, Bollinger JM, 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. 126: 8842-55. PMID 15250738 DOI: 10.1021/ja049106a  0.96
2004 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. 126: 8167-80. PMID 15225058 DOI: 10.1021/ja039114b  1
2004 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 : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 9: 533-41. PMID 15221480 DOI: 10.1007/s00775-004-0566-8  1
2004 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. 126: 7627-38. PMID 15198611 DOI: 10.1021/ja039419q  1
2004 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. Inorganic Chemistry. 43: 3324-6. PMID 15154789 DOI: 10.1021/ic049876n  1
2004 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. 126: 4068-9. PMID 15053571 DOI: 10.1021/ja038082p  1
2004 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. 126: 2148-55. PMID 14971950 DOI: 10.1021/ja039257y  1
2004 Craft JL, Horng YC, Ragsdale SW, Brunold TC. 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. 9: 77-89. PMID 14663648 DOI: 10.1007/s00775-003-0499-7  1
2004 Brunold TC. Combined spectroscopic/computational studies of metal centers in proteins and cofactors: Application to coenzyme B 12 Chimia. 58: 186-193.  1
2003 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. Journal of the American Chemical Society. 125: 13962-3. PMID 14611224 DOI: 10.1021/ja037893q  1
2003 Jackson TA, Yikilmaz E, Miller AF, 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. Journal of the American Chemical Society. 125: 8348-63. PMID 12837107 DOI: 10.1021/ja029523s  1
2003 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. Journal of the American Chemical Society. 125: 5897-914. PMID 12733931 DOI: 10.1021/ja029328d  1
2003 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. Inorganic Chemistry. 42: 859-67. PMID 12562200 DOI: 10.1021/ic020441e  1
2002 Maliekal J, Karapetian A, Vance C, Yikilmaz E, Wu Q, Jackson T, Brunold TC, Spiro TG, Miller AF. Comparison and contrasts between the active site PKs of Mn-superoxide dismutase and those of Fe-superoxide dismutase. Journal of the American Chemical Society. 124: 15064-75. PMID 12475351 DOI: 10.1021/ja027319z  1
2002 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. Journal of the American Chemical Society. 124: 13842-55. PMID 12431115 DOI: 10.1021/ja027049k  1
2002 Jackson TA, Xie J, Yikilmaz E, Miller AF, 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. 124: 10833-45. PMID 12207539 DOI: 10.1021/ja0266058  1
2002 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. 124: 3769-74. PMID 11929267 DOI: 10.1021/ja016254h  1
2002 Yikilmaz E, Xie J, Brunold TC, Miller AF. Hydrogen-bond-mediated tuning of the redox potential of the non-heme Fe site of superoxide dismutase. Journal of the American Chemical Society. 124: 3482-3. PMID 11929218 DOI: 10.1021/ja011220v  1
2002 Craft JL, Ludden PW, Brunold TC. Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: nature of the iron-sulfur clusters. Biochemistry. 41: 1681-8. PMID 11814363 DOI: 10.1021/bi011586k  1
2001 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. Journal of the American Chemical Society. 123: 9194-5. PMID 11552841 DOI: 10.1021/ja016209+  1
2000 Solomon EI, Brunold TC, Davis MI, Kemsley JN, Lee SK, Lehnert N, Neese F, Skulan AJ, Yang YS, Zhou J. Geometric and electronic structure/function correlations in non-heme iron enzymes. Chemical Reviews. 100: 235-350. PMID 11749238  1
2000 Brunold TC, Gamelin DR, Solomon EI. 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. 122: 8511-8523. DOI: 10.1021/ja000264l  1
1999 Brunold TC, Solomon EI. 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. 121: 8288-8295. DOI: 10.1021/ja992234s  1
1999 Brunold TC, Solomon EI. Reversible dioxygen binding to hemerythrin. 1. Electronic structures of deoxy- and oxyhemerythrin Journal of the American Chemical Society. 121: 8277-8287. DOI: 10.1021/ja990334s  1
1998 Atanasov M, Brunold TC, Güdel 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. 37: 4589-4602. PMID 11670606  0.96
1998 Brunold TC, Gamelin DR, Stemmler TL, Mandal SK, Armstrong WH, Penner-Hahn JE, Solomon EI. 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. 120: 8724-8738. DOI: 10.1021/ja981394l  1
1998 Brunold TC, Tamura N, Kitajima N, Moro-Oka Y, Solomon EI. 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. 120: 5674-5690. DOI: 10.1021/ja980129x  1
1998 Schenker RP, Brunold TC, Güdel HU. Synthesis and Optical Spectroscopy of MnO4 2--Doped Crystals of Cs2CrO4, SrCrO4, CsBr, and CsI Inorganic Chemistry. 37: 918-927.  1
1998 Reinen D, Brunold TC, Güdel HU, Yordanov ND. The nature of the colour centre in manganese blue | Die natur des farbzentrums im manganblau Zeitschrift Fur Anorganische Und Allgemeine Chemie. 624: 438-442.  1
1998 Atanasov M, Brunold TC, Güdel HU, Daul C. Charge-Transfer Spectra and Bonding in Tetrahedral MnVI, CrV, and VIV and MnVII, CrVI, and VV Oxo Anions Inorganic Chemistry. 37: 4589-4602.  1
1997 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)(-). Inorganic Chemistry. 36: 2084-2091. PMID 11669827  0.96
1997 Brunold TC, Güdel HU. Absorption and Luminescence Spectroscopy of MnO(4)(2)(-)-Doped Crystals of BaSO(4). Inorganic Chemistry. 36: 1946-1954. PMID 11669802  0.96
1997 Brunold TC, Güdel HU. Ruthenium(VI) Doped into Single Crystals with the BaSO4 and β-K2SO4 Structures: Optical Absorption Spectra of RuO4 2- Inorganic Chemistry. 36: 2084-2091.  1
1997 Brunold TC, Güdel HU, Kaminskii AA. Optical spectroscopy of V4+ doped crystals of Mg2SiO4 and Ca2GeO4 Chemical Physics Letters. 271: 327-334.  1
1997 Hazenkamp MF, Brunold TC, Güdel HU. Laser potential of CrO3- 4- and MnO2- 4 -doped crystals Journal of Luminescence. 72: 675-676.  1
1997 Brunold TC, Hazenkamp MF, Güdel HU. Luminescence of CrO3- 4 and MnO2- 4 in various hosts Journal of Luminescence. 72: 164-165.  1
1997 Brunold TC, Güdel HU. Absorption and Luminescence Spectroscopy of MnO4 2--Doped Crystals of BaSO4 Inorganic Chemistry. 36: 1946-1954.  1
1997 Brunold TC, Güde HU, Cavalli E. Optical spectroscopy of Ni2+ doped crystals of Zn2SiO4 Chemical Physics Letters. 268: 413-420.  1
1997 Brunold TC, Güdel HU, Kück S, Huber G. Excited-state absorption and laser potential of Mn6+-doped BaSO4 crystals Journal of the Optical Society of America B: Optical Physics. 14: 2373-2377.  1
1997 Brunold TC, Güdel HU, Hazenkamp MF, Huber G, Kück S. Excited state absorption measurements and laser potential of Cr4+ doped Ca2GeO4 Applied Physics B: Lasers and Optics. 64: 647-650.  1
1996 Brunold TC, Güdel HU, Riley MJ. Jahn-Teller effect in the ground and excited states of MnO4 2- doped into Cs2so4 Journal of Chemical Physics. 105: 7931-7941.  1
1996 Brunold TC, Güdel HU. Absorption and luminescence spectroscopy of manganese-doped BaSO4 crystals Chemical Physics Letters. 257: 123-129.  1
1996 Brunold TC, Güdel HU, Cavalli E. Absorption and luminescence spectroscopy of Zn2SiO4 willemite crystals doped with Co2+ Chemical Physics Letters. 252: 112-120.  1
1996 Brunold TC, Güdel HU. Near-infrared emission from MnO2- 4 in various host lattices Chemical Physics Letters. 249: 77-80.  1
1995 Brunold TC, Güdel HU, Kück S, Huber G. Excited state properties of ferrate (VI) doped crystals of K2SO4 and K2CrO4 Journal of Luminescence. 65: 293-301.  1
1995 Brunold TC, Hazenkamp MF, Güdel HU. Manganate(VI): A novel near-infrared broadband emitter Journal of the American Chemical Society. 117: 5598-5599.  1
1994 Brunold TC, Hauser A, Güdel HU. Absorption and luminescence spectroscopy of ferrate (VI) doped into crystals of K2MO4 (M = S, Se, Cr, Mo) Journal of Luminescence. 59: 321-332. DOI: 10.1016/0022-2313(94)90059-0  1
1994 Colombo MG, Brunold TC, Riedener T, Güdel HU, Förtsch M, Bürgi HB. Facial tris cyclometalated Rh3+ and Ir3+ Complexes: Their synthesis, structure, and optical spectroscopic properties Inorganic Chemistry. 33: 545-550.  1
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