个人简介

Diploma 1993, University of Bern (Switzerland) Ph.D. 1996, University of Bern (Switzerland) .

研究领域

Chemical Biology/Inorganic/Physical

The research carried out in my laboratory is aimed at elucidating the geometric and electronic properties, and thus the reactivity, of metal centers in proteins and cofactors through combined spectroscopic and computational studies of key enzymatic states and synthetic inorganic model complexes. The spectroscopic techniques used in this research include electronic absorption, circular dichroism, magnetic circular dichroism, resonance Raman, and electron paramagnetic resonance. These experimental techniques are complemented by density functional theory and combined quantum mechanics/molecular mechanics electronic structure calculations to develop experimentally validated bonding descriptions. With this combined spectroscopic/computational approach we can selectively probe the geometric and electronic properties of catalytically active metal centers in proteins and model complexes and also explore the natures of catalytic intermediates that are inaccessible to structural studies using X-ray crystallography.

近期论文

查看导师最新文章 （温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Pallares IG, Brunold TC. Spectral and Electronic Properties of Nitrosylcobalamin. Inorganic Chemistry. 2014;53:7676-7691. 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. 2014;136:12166-12173. 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. 2014;53:7969-7982. DOI 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. 2014;53:5759-5770. DOI Park K, Brunold TC. 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;117:5397-5410. Jackson TA, Gutman CT, Maliekal J, Miller AF, Brunold TC. Geometric and Electronic Structures of Manganese-Substituted Iron Superoxide Dismutase. Inorganic Chemistry. 2013;52:3356-3367. DOI 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 ERNEY DL, 1995, BIOCHEMISTRY, V34, P1661. Inorganic Chemistry. 2013;52:8909-8918. DOI 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. 2013;52:6040-6051. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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. 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.