Published in Inorg Chem on May 16, 2005
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry. J Biol Inorg Chem (2006) 1.26
Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica. J Am Chem Soc (2006) 1.03
Density functional theory. Photosynth Res (2011) 0.84
Copper active sites in biology. Chem Rev (2014) 1.90
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) 1.43
Combined spectroscopic/computational studies on Fe- and Mn-dependent superoxide dismutases: insights into second-sphere tuning of active site properties. Acc Chem Res (2004) 1.36
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) 1.34
Mechanistic study of copper-catalyzed aerobic oxidative coupling of arylboronic esters and methanol: insights into an organometallic oxidase reaction. J Am Chem Soc (2009) 1.34
Spectroscopic evidence for the formation of a four-coordinate Co2+ cobalamin species upon binding to the human ATP:cobalamin adenosyltransferase. J Am Chem Soc (2005) 1.29
Spectroscopic and computational studies of the ATP:corrinoid adenosyltransferase (CobA) from Salmonella enterica: insights into the mechanism of adenosylcobalamin biosynthesis. J Am Chem Soc (2005) 1.28
Copper dioxygen (bio)inorganic chemistry. Faraday Discuss (2011) 1.20
Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function. J Am Chem Soc (2005) 1.19
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) 1.18
Electronic structure of Ni complexes by X-ray resonance Raman spectroscopy (resonant inelastic X-ray scattering). J Am Chem Soc (2002) 1.13
Structural characterization of a human-type corrinoid adenosyltransferase confirms that coenzyme B12 is synthesized through a four-coordinate intermediate. Biochemistry (2008) 1.13
Structural, spectroscopic, and electrochemical properties of a series of high-spin thiolatonickel(II) complexes. Inorg Chem (2007) 1.11
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) 1.08
Dioxygen activation at monovalent nickel. Acc Chem Res (2007) 1.07
Characterization of the [2Fe-2S] cluster of Escherichia coli transcription factor IscR. Biochemistry (2012) 1.05
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) 1.04
Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica. J Am Chem Soc (2006) 1.03
Spectroscopic elucidation of a peroxo Ni2(mu-O2) intermediate derived from a nickel(I) complex and dioxygen. Angew Chem Int Ed Engl (2004) 1.01
Heme-copper-dioxygen complexes: toward understanding ligand-environmental effects on the coordination geometry, electronic structure, and reactivity. Inorg Chem (2010) 1.01
Identification of an "end-on" nickel-superoxo adduct, [Ni(tmc)(O2)]+. J Am Chem Soc (2006) 1.00
Spectroscopic and computational studies of Co3+-corrinoids: spectral and electronic properties of the B12 cofactors and biologically relevant precursors. J Am Chem Soc (2003) 1.00
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) 0.99
Electronic structure control of the nucleophilicity of transition metal-thiolate complexes: an experimental and theoretical study. J Am Chem Soc (2004) 0.99
Spectroscopic and computational characterization of substrate-bound mouse cysteine dioxygenase: nature of the ferrous and ferric cysteine adducts and mechanistic implications. Biochemistry (2010) 0.99
How can a single second sphere amino acid substitution cause reduction midpoint potential changes of hundreds of millivolts? J Am Chem Soc (2007) 0.98
Spectroscopic and computational studies of Co1+cobalamin: spectral and electronic properties of the "superreduced" B12 cofactor. J Am Chem Soc (2006) 0.97
Sulfur donor atom effects on copper(I)/O(2) chemistry with thioanisole containing tetradentate N(3)S ligand leading to μ-1,2-peroxo-dicopper(II) species. Inorg Chem (2010) 0.96
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) 0.96
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) 0.96
Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase. Biochemistry (2005) 0.94
Methyl transfer from methylcobaloxime to (triphos)Ni(PPh(3)): relevance to the mechanism of acetyl coenzyme A synthase. J Am Chem Soc (2007) 0.93
Synthetic modeling of zinc thiolates: quantitative assessment of hydrogen bonding in modulating sulfur alkylation rates. Proc Natl Acad Sci U S A (2003) 0.93
New synthetic routes to a disulfidodinickel(II) complex: characterization and reactivity of a Ni2(mu-eta2:eta2-S2) core. Inorg Chem (2008) 0.93
Mixed metal bis(mu-oxo) complexes with [CuM(mu-O)2]n+(M = Ni(III) or Pd(II)) cores. Chem Commun (Camb) (2004) 0.93
Nickel superoxide dismutase: structural and functional roles of Cys2 and Cys6. J Biol Inorg Chem (2010) 0.92
Mechanism of alcohol oxidation mediated by copper(II) and nitroxyl radicals. J Am Chem Soc (2014) 0.92
Comparison and contrasts between the active site PKs of Mn-superoxide dismutase and those of Fe-superoxide dismutase. J Am Chem Soc (2002) 0.91
Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase. Inorg Chem (2008) 0.91
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) 0.91
Nickel oxidation states of F(430) cofactor in methyl-coenzyme M reductase. J Am Chem Soc (2004) 0.90
Cys-Gly-Cys tripeptide complexes of nickel: binuclear analogues for the catalytic site in acetyl coenzyme a synthase. J Am Chem Soc (2004) 0.89
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) 0.89
A monomeric nickel-dioxygen adduct derived from a nickel(I) complex and O2. Inorg Chem (2004) 0.89
Second-sphere contributions to substrate-analogue binding in iron(III) superoxide dismutase. J Am Chem Soc (2002) 0.88
Hydrogen-bond-mediated tuning of the redox potential of the non-heme Fe site of superoxide dismutase. J Am Chem Soc (2002) 0.88
Thiolate-bridged nickel-copper complexes: a binuclear model for the catalytic site of acetyl coenzyme a synthase? J Am Chem Soc (2003) 0.88
Probing the role of the histidine 759 ligand in cobalamin-dependent methionine synthase. Biochemistry (2007) 0.87
Co-C bond activation in methylmalonyl-CoA mutase by stabilization of the post-homolysis product Co2+ cobalamin. J Am Chem Soc (2005) 0.87
Spectroscopic study of the cobalamin-dependent methionine synthase in the activation conformation: effects of the Y1139 residue and S-adenosylmethionine on the B12 cofactor. J Am Chem Soc (2008) 0.86
Spectroscopic insights into axial ligation and active-site H-bonding in substrate-bound human heme oxygenase-2. J Biol Inorg Chem (2010) 0.86
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. J Biol Inorg Chem (2010) 0.86
A cobalt-based catalyst for the hydrogenation of CO2 under ambient conditions. J Am Chem Soc (2013) 0.85
Spectroscopic and computational characterization of the base-off forms of cob(II)alamin. J Phys Chem B (2009) 0.85
Structure/function correlations among coupled binuclear copper proteins through spectroscopic and reactivity studies of NspF. Proc Natl Acad Sci U S A (2012) 0.85
Spectroscopic and computational characterization of the NO adduct of substrate-bound Fe(II) cysteine dioxygenase: insights into the mechanism of O2 activation. Biochemistry (2013) 0.84
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) 0.84
Spectroscopic and computational studies of Ni3+ complexes with mixed S/N ligation: implications for the active site of nickel superoxide dismutase. Inorg Chem (2007) 0.83
Binuclear complexes containing a methylnickel moiety: relevance to organonickel intermediates in acetyl coenzyme A synthase catalysis. J Am Chem Soc (2008) 0.83
Monovalent iron in a sulfur-rich environment. Inorg Chem (2008) 0.83
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) 0.82
Spectroscopic and computational characterization of the nickel-containing F430 cofactor of methyl-coenzyme M reductase. J Biol Inorg Chem (2003) 0.82
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) 0.82
Spectroscopic and computational studies of a Ni(+)-CO model complex: implications for the acetyl-CoA synthase catalytic mechanism. Inorg Chem (2003) 0.82
Spectroscopic and computational investigation of iron(III) cysteine dioxygenase: implications for the nature of the putative superoxo-Fe(III) intermediate. Biochemistry (2014) 0.82
Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase. Biochemistry (2005) 0.82
Combined spectroscopic and computational analysis of the vibrational properties of vitamin B12 in its Co3+, Co2+, and Co1+ oxidation states. J Phys Chem B (2013) 0.81
Spectroscopic and computational studies of glutathionylcobalamin: nature of Co-S bonding and comparison to Co-C bonding in coenzyme B12. Inorg Chem (2011) 0.80
Spectroscopic and computational studies of reduction of the metal versus the tetrapyrrole ring of coenzyme F430 from methyl-coenzyme M reductase. Biochemistry (2006) 0.80
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) 0.80
Spectroscopic and computational insights into second-sphere amino-acid tuning of substrate analogue/active-site interactions in iron(III) superoxide dismutase. Inorg Chem (2008) 0.79
Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II). J Am Chem Soc (2004) 0.79
Spectroscopic studies of the Salmonella enterica adenosyltransferase enzyme SeCobA: molecular-level insight into the mechanism of substrate Cob(II)alamin activation. Biochemistry (2014) 0.79
A high-spin organometallic Fe-S compound: structural and Mössbauer spectroscopic studies of [phenyltris((tert-butylthio)methyl)borate]Fe(Me). Inorg Chem (2009) 0.79
Five-coordinate M(II)-semiquinonate (M = Fe, Mn, Co) complexes: reactivity models of the catechol dioxygenases. Chem Commun (Camb) (2014) 0.79
Synthetic analogs for evaluating the influence of N-H...S hydrogen bonds on the formation of thioester in acetyl coenzyme A synthase. Dalton Trans (2009) 0.78
Kinetic and Spectroscopic Studies of Aerobic Copper(II)-Catalyzed Methoxylation of Arylboronic Esters and Insights into Aryl Transmetalation to Copper(II). Organometallics (2012) 0.78
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) 0.78
Modulating the reduction potential of mononuclear cobalt(II) complexes via selective deprotonation of tris[(2-benzimidazolyl)methyl]amine. Inorg Chem (2002) 0.77
Geometric and electronic structures of manganese-substituted iron superoxide dismutase. Inorg Chem (2013) 0.77
Combined spectroscopic/computational studies of vitamin B12 precursors: geometric and electronic structures of cobinamides. Inorg Chem (2012) 0.77
Nickel complexes of bidentate [S2] and [SN] borato ligands. Inorg Chem (2002) 0.77
Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: nature of the iron-sulfur clusters. Biochemistry (2002) 0.77
Spectroscopic and computational studies of a small-molecule functional mimic of iron superoxide dismutase, iron 2,6-diacetylpyridinebis(semioxamazide). Inorg Chem (2012) 0.77
Pseudooctahedral complexes of vanadium(III): electronic structure investigation by magnetic and electronic spectroscopy. Inorg Chem (2004) 0.76
Influence of ligand electronic effects on the structure of monovalent cobalt complexes. Inorg Chem (2008) 0.76
Spectral and electronic properties of nitrosylcobalamin. Inorg Chem (2014) 0.76