Published in J Am Chem Soc on August 13, 2003
Pre-tRNA turnover catalyzed by the yeast nuclear RNase P holoenzyme is limited by product release. RNA (2008) 1.07
General base catalysis for cleavage by the active-site cytosine of the hepatitis delta virus ribozyme: QM/MM calculations establish chemical feasibility. J Phys Chem B (2008) 0.96
Theoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM. Methods (2009) 0.95
Structure and binding of Mg(II) ions and di-metal bridge complexes with biological phosphates and phosphoranes. J Biol Inorg Chem (2004) 0.88
QM/MM studies of hairpin ribozyme self-cleavage suggest the feasibility of multiple competing reaction mechanisms. J Phys Chem B (2011) 0.86
Copper(I)-catalyzed synthesis of azoles. DFT study predicts unprecedented reactivity and intermediates. J Am Chem Soc (2005) 2.75
Testing if the interstitial atom, X, of the nitrogenase molybdenum-iron cofactor is N or C: ENDOR, ESEEM, and DFT studies of the S = 3/2 resting state in multiple environments. Inorg Chem (2007) 2.12
On evaluating molecular-docking methods for pose prediction and enrichment factors. J Chem Inf Model (2006) 1.90
Density functional and reduction potential calculations of Fe4S4 clusters. J Am Chem Soc (2003) 1.72
Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems. Chem Rev (2004) 1.36
Structural Model Studies for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional Calculations. Inorganica Chim Acta (2008) 1.30
Toward a chemical mechanism of proton pumping by the B-type cytochrome c oxidases: application of density functional theory to cytochrome ba3 of Thermus thermophilus. J Am Chem Soc (2008) 1.26
The near attack conformation approach to the study of the chorismate to prephenate reaction. Proc Natl Acad Sci U S A (2003) 1.25
Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound. J Am Chem Soc (2004) 1.17
The mechanism of cis-trans isomerization of prolyl peptides by cyclophilin. J Am Chem Soc (2002) 1.17
Active site structure of class I ribonucleotide reductase intermediate X: a density functional theory analysis of structure, energetics, and spectroscopy. J Am Chem Soc (2005) 1.17
Enzymatic mechanism and product specificity of SET-domain protein lysine methyltransferases. Proc Natl Acad Sci U S A (2008) 1.14
Quantum chemical studies of mechanisms for metalloenzymes. Chem Rev (2014) 1.12
Methyl transfer in glycine N-methyltransferase. A theoretical study. J Phys Chem B (2005) 1.10
DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: applications to methane monooxygenase and ribonucleotide reductase. J Comput Chem (2006) 1.08
A definitive mechanism for chorismate mutase. Biochemistry (2005) 1.08
Arylation with unsymmetrical diaryliodonium salts: a chemoselectivity study. Chemistry (2013) 1.07
Ligand-bound S = 1/2 FeMo-cofactor of nitrogenase: hyperfine interaction analysis and implication for the central ligand X identity. Inorg Chem (2008) 1.07
Recent developments of the quantum chemical cluster approach for modeling enzyme reactions. J Biol Inorg Chem (2009) 1.06
Histone lysine methyltransferase SET7/9: formation of a water channel precedes each methyl transfer. Biochemistry (2007) 1.06
Structural model studies for the peroxo intermediate P and the reaction pathway from P-->Q of methane monooxygenase using broken-symmetry density functional calculations. Inorg Chem (2008) 1.06
Computational study of ketosteroid isomerase: insights from molecular dynamics simulation of enzyme bound substrate and intermediate. J Am Chem Soc (2003) 1.04
Why is tetrazole formation by addition of azide to organic nitriles catalyzed by zinc(II) salts? J Am Chem Soc (2003) 1.02
Enzymes do what is expected (chalcone isomerase versus chorismate mutase). J Am Chem Soc (2003) 1.02
Anticorrelated motions as a driving force in enzyme catalysis: the dehydrogenase reaction. Proc Natl Acad Sci U S A (2004) 1.02
Density functional theory study of Fe(IV) d-d optical transitions in active-site models of class I ribonucleotide reductase intermediate X with vertical self-consistent reaction field methods. Inorg Chem (2006) 1.01
Statistical coevolution analysis and molecular dynamics: identification of amino acid pairs essential for catalysis. Proc Natl Acad Sci U S A (2005) 1.01
Insights into properties and energetics of iron-sulfur proteins from simple clusters to nitrogenase. Curr Opin Chem Biol (2002) 1.01
Comparison of formation of reactive conformers (NACs) for the Claisen rearrangement of chorismate to prephenate in water and in the E. coli mutase: the efficiency of the enzyme catalysis. J Am Chem Soc (2003) 1.00
The mechanism of catalysis of the chorismate to prephenate reaction by the Escherichia coli mutase enzyme. Proc Natl Acad Sci U S A (2002) 0.99
The mechanism of M.HhaI DNA C5 cytosine methyltransferase enzyme: a quantum mechanics/molecular mechanics approach. Proc Natl Acad Sci U S A (2006) 0.99
Ribonucleotide reductase inhibition by metal complexes of Triapine (3-aminopyridine-2-carboxaldehyde thiosemicarbazone): a combined experimental and theoretical study. J Inorg Biochem (2011) 0.98
Density functional study of the mechanism of a tyrosine phosphatase: I. Intermediate formation. J Am Chem Soc (2002) 0.98
Ten-nanosecond molecular dynamics simulation of the motions of the horse liver alcohol dehydrogenase.PhCH2O- complex. Proc Natl Acad Sci U S A (2002) 0.97
Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X. J Inorg Biochem (2006) 0.96
Peptide hydrolysis by the binuclear zinc enzyme aminopeptidase from Aeromonas proteolytica: a density functional theory study. J Phys Chem B (2008) 0.95
Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides. J Comput Chem (2002) 0.94
Theoretical study of the methyl transfer in guanidinoacetate methyltransferase. J Phys Chem B (2006) 0.94
Density functional calculation of p K(a) values and redox potentials in the bovine Rieske iron-sulfur protein. J Biol Inorg Chem (2002) 0.94
The circumsphere as a tool to assess distortion in [4Fe-4S] atom clusters. J Biol Inorg Chem (2003) 0.94
Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase. Bioorg Chem (2007) 0.93
DFT calculations for intermediate and active states of the diiron center with a tryptophan or tyrosine radical in Escherichia coli ribonucleotide reductase. Inorg Chem (2011) 0.93
Catalytic mechanism of limonene epoxide hydrolase, a theoretical study. J Am Chem Soc (2005) 0.93
A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes. Chemphyschem (2003) 0.93
A theoretical examination of the factors controlling the catalytic efficiency of the DNA-(adenine-N6)-methyltransferase from Thermus aquaticus. Proc Natl Acad Sci U S A (2002) 0.93
DFT calculations of comparative energetics and ENDOR/Mössbauer properties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate X. Dalton Trans (2009) 0.92
Enantioselective organocatalytic hydrophosphination of alpha,beta-unsaturated aldehydes. Angew Chem Int Ed Engl (2007) 0.92
Computational study of the ground state of thermophilic indole glycerol phosphate synthase: structural alterations at the active site with temperature. J Am Chem Soc (2004) 0.92
Molecular dynamic study of orotidine-5'-monophosphate decarboxylase in ground state and in intermediate state: a role of the 203-218 loop dynamics. Proc Natl Acad Sci U S A (2002) 0.92
CuZn Superoxide Dismutase Geometry Optimization, Energetics, and Redox Potential Calculations by Density Functional and Electrostatic Methods. Inorg Chem (1999) 0.91
Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls. Inorg Chem (2009) 0.91
A structural model for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional and electrostatics calculations. J Am Chem Soc (2002) 0.91
Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study. Theor Chem Acc (2010) 0.91
DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase. Inorg Chem (2003) 0.90
A density functional evaluation of an Fe(III)-Fe(IV) model diiron cluster: comparisons with ribonucleotide reductase intermediate X. Inorg Chem (2003) 0.90
Photoisomerization and proton transfer in photoactive yellow protein. J Am Chem Soc (2003) 0.90
Theoretical study of the phosphotriesterase reaction mechanism. J Phys Chem B (2007) 0.90
Density functional theory analysis of structure, energetics, and spectroscopy for the Mn-Fe active site of Chlamydia trachomatis ribonucleotide reductase in four oxidation states. Inorg Chem (2010) 0.89
Theoretical investigation of the first-shell mechanism of nitrile hydratase. Inorg Chem (2007) 0.89
Density functional study of a micro-1,1-carboxylate bridged Fe(III)-O-Fe(IV) model complex. 2. Comparison with ribonucleotide reductase intermediate X. Inorg Chem (2004) 0.89
A quantum mechanics/molecular mechanics study of the catalytic mechanism and product specificity of viral histone lysine methyltransferase. Biochemistry (2007) 0.89
Density functional study for the bridged dinuclear center based on a high-resolution X-ray crystal structure of ba3 cytochrome c oxidase from Thermus thermophilus. Inorg Chem (2013) 0.89
Reaction mechanism of the dinuclear zinc enzyme N-acyl-L-homoserine lactone hydrolase: a quantum chemical study. Inorg Chem (2009) 0.88
Metal substitution in the active site of nitrogenase MFe(7)S(9) (M = Mo(4+), V(3+), Fe(3+)). Inorg Chem (2002) 0.88
Catalytic mechanism and product specificity of rubisco large subunit methyltransferase: QM/MM and MD investigations. Biochemistry (2007) 0.88
Structure of diethyl phosphate bound to the binuclear metal center of phosphotriesterase. Biochemistry (2008) 0.88
Quantum chemical modeling of enzymatic reactions: the case of histone lysine methyltransferase. J Comput Chem (2010) 0.87
Density Functional and Electrostatic Calculations of Manganese Superoxide Dismutase Active Site Complexes in Protein Environments. Inorg Chem (1999) 0.87
Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations. Proc Natl Acad Sci U S A (2010) 0.87
Binding modes for the first coupled electron and proton addition to FeMoco of nitrogenase. J Am Chem Soc (2002) 0.87
Mechanism of product specificity of AdoMet methylation catalyzed by lysine methyltransferases: transcriptional factor p53 methylation by histone lysine methyltransferase SET7/9. Biochemistry (2008) 0.87
Sequence specific DNA binding of Ets-1 transcription factor: molecular dynamics study on the Ets domain--DNA complexes. J Mol Biol (2003) 0.87
Conformations and dynamics of Ets-1 ETS domain-DNA complexes. Proc Natl Acad Sci U S A (2003) 0.86
In silico studies of the mechanism of methanol oxidation by quinoprotein methanol dehydrogenase. J Am Chem Soc (2003) 0.86
Theoretical study of the full reaction mechanism of human soluble epoxide hydrolase. Chemistry (2006) 0.86
Just a near attack conformer for catalysis (chorismate to prephenate rearrangements in water, antibody, enzymes, and their mutants). J Am Chem Soc (2003) 0.86
Mechanisms of tetrazole formation by addition of azide to nitriles. J Am Chem Soc (2002) 0.86
Product specificity and mechanism of protein lysine methyltransferases: insights from the histone lysine methyltransferase SET8. Biochemistry (2008) 0.86
The reaction mechanism of phenylethanolamine N-methyltransferase: a density functional theory study. Biochim Biophys Acta (2009) 0.85
Theoretical investigation of the reaction mechanism of the dinuclear zinc enzyme dihydroorotase. Chemistry (2008) 0.85
Coupled redox potentials in manganese and iron superoxide dismutases from reaction kinetics and density functional/electrostatics calculations. Inorg Chem (2002) 0.85
Probing the Ser-Ser-Lys catalytic triad mechanism of peptide amidase: computational studies of the ground state, transition state, and intermediate. Biochemistry (2004) 0.85
Comparison of formation of reactive conformers for the SN2 displacements by CH3CO2- in water and by Asp124-CO2- in a haloalkane dehalogenase. Proc Natl Acad Sci U S A (2003) 0.85
Phosphoric acid catalyzed enantioselective transfer hydrogenation of imines: a density functional theory study of reaction mechanism and the origins of enantioselectivity. Chemistry (2008) 0.85
Reaction mechanism of the trinuclear zinc enzyme phospholipase C: a density functional theory study. J Phys Chem B (2010) 0.84