Published in Philos Trans R Soc Lond B Biol Sci on August 29, 2006
Proton-coupled electron transfer in biology: results from synergistic studies in natural and model systems. Annu Rev Biochem (2009) 1.68
Effects of the donor-acceptor distance and dynamics on hydride tunneling in the dihydrofolate reductase catalyzed reaction. J Am Chem Soc (2012) 1.37
Biochemistry and theory of proton-coupled electron transfer. Chem Rev (2014) 1.17
Analysis of flavin oxidation and electron-transfer inhibition in Plasmodium falciparum dihydroorotate dehydrogenase. Biochemistry (2008) 1.13
Characterizing the dynamics of functionally relevant complexes of formate dehydrogenase. Proc Natl Acad Sci U S A (2010) 1.11
A remote mutation affects the hydride transfer by disrupting concerted protein motions in thymidylate synthase. J Am Chem Soc (2012) 1.08
Thymidylate synthase catalyzed H-transfers: two chapters in one tale. J Am Chem Soc (2010) 1.08
Examination of enzymatic H-tunneling through kinetics and dynamics. J Am Chem Soc (2009) 1.05
Preservation of protein dynamics in dihydrofolate reductase evolution. J Biol Chem (2013) 1.01
Nitroxyl radical plus hydroxylamine pseudo self-exchange reactions: tunneling in hydrogen atom transfer. J Am Chem Soc (2009) 0.99
Barrier compression and its contribution to both classical and quantum mechanical aspects of enzyme catalysis. Biophys J (2010) 0.90
Concerted versus stepwise mechanism in thymidylate synthase. J Am Chem Soc (2014) 0.89
Exploring the molecular origins of protein dynamics in the active site of human carbonic anhydrase II. J Phys Chem B (2009) 0.88
Protein motions and the activation of the CH bond catalyzed by dihydrofolate reductase. Curr Opin Chem Biol (2014) 0.85
The general base in the thymidylate synthase catalyzed proton abstraction. Phys Chem Chem Phys (2015) 0.78
Role of long-range protein dynamics in different thymidylate synthase catalyzed reactions. Int J Mol Sci (2015) 0.77
Wide-dynamic-range kinetic investigations of deep proton tunnelling in proteins. Nat Chem (2016) 0.75
Introduction. Biomolecular simulation. J R Soc Interface (2008) 0.75
(13)C kinetic isotope effects on the reaction of a flavin amine oxidase determined from whole molecule isotope effects. Arch Biochem Biophys (2016) 0.75
Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study. J Mol Model (2016) 0.75
The Protein Data Bank. Nucleic Acids Res (2000) 187.10
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol (1976) 9.91
A perspective on enzyme catalysis. Science (2003) 5.15
How enzymes work: analysis by modern rate theory and computer simulations. Science (2004) 4.30
Network of coupled promoting motions in enzyme catalysis. Proc Natl Acad Sci U S A (2002) 3.98
Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase. Nature (1999) 3.63
Temperature-dependent isotope effects in soybean lipoxygenase-1: correlating hydrogen tunneling with protein dynamics. J Am Chem Soc (2002) 3.07
Atomic description of an enzyme reaction dominated by proton tunneling. Science (2006) 2.84
Backbone dynamics in dihydrofolate reductase complexes: role of loop flexibility in the catalytic mechanism. Biochemistry (2001) 2.77
The rate of hydrolysis of phosphomonoester dianions and the exceptional catalytic proficiencies of protein and inositol phosphatases. Proc Natl Acad Sci U S A (2003) 2.76
Evidence for a functional role of the dynamics of glycine-121 of Escherichia coli dihydrofolate reductase obtained from kinetic analysis of a site-directed mutant. Biochemistry (1997) 2.61
Hydrogen tunneling in enzyme reactions. Science (1989) 2.60
Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites. J Biol Chem (1998) 2.58
Quantum mechanical methods for enzyme kinetics. Annu Rev Phys Chem (2001) 2.50
The low barrier hydrogen bond in enzymatic catalysis. J Biol Chem (1998) 2.49
Tunneling and coupled motion in the Escherichia coli dihydrofolate reductase catalysis. J Am Chem Soc (2004) 2.21
Environmentally coupled hydrogen tunneling. Linking catalysis to dynamics. Eur J Biochem (2002) 2.14
Coupling interactions of distal residues enhance dihydrofolate reductase catalysis: mutational effects on hydride transfer rates. Biochemistry (2002) 2.09
Dynamics of a flexible loop in dihydrofolate reductase from Escherichia coli and its implication for catalysis. Biochemistry (1994) 2.04
Proton-coupled electron transfer in soybean lipoxygenase. J Am Chem Soc (2004) 2.01
Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. Annu Rev Phys Chem (2005) 2.01
Dynamics of the dihydrofolate reductase-folate complex: catalytic sites and regions known to undergo conformational change exhibit diverse dynamical features. Biochemistry (1995) 1.86
Thermal-activated protein mobility and its correlation with catalysis in thermophilic alcohol dehydrogenase. Proc Natl Acad Sci U S A (2004) 1.73
Identification of a protein-promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase. J Am Chem Soc (2002) 1.73
Hydrogen tunneling in biology. Chem Biol (1999) 1.65
Solvation, reorganization energy, and biological catalysis. J Biol Chem (1998) 1.62
Barrier passage and protein dynamics in enzymatically catalyzed reactions. Eur J Biochem (2002) 1.53
Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion. J Am Chem Soc (2001) 1.52
Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase. J Phys Chem B (2005) 1.47
Enzymatic H-transfer requires vibration-driven extreme tunneling. Biochemistry (1999) 1.47
Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase. J Am Chem Soc (2004) 1.46
The incorporation of quantum effects in enzyme kinetics modeling. Acc Chem Res (2002) 1.44
Impact of enzyme motion on activity. Biochemistry (2002) 1.42
Modelling enzyme reaction mechanisms, specificity and catalysis. Drug Discov Today (2005) 1.41
Evidence for environmentally coupled hydrogen tunneling during dihydrofolate reductase catalysis. J Am Chem Soc (2003) 1.40
Evidence that both protium and deuterium undergo significant tunneling in the reaction catalyzed by bovine serum amine oxidase. Biochemistry (1989) 1.36
Unmasking of hydrogen tunneling in the horse liver alcohol dehydrogenase reaction by site-directed mutagenesis. Biochemistry (1993) 1.34
Vibrationally enhanced tunneling as a mechanism for enzymatic hydrogen transfer. Biophys J (1992) 1.28
The first experimental test of the hypothesis that enzymes have evolved to enhance hydrogen tunneling. J Am Chem Soc (2003) 1.27
A perspective on biological catalysis. Nat Struct Biol (1996) 1.26
A new conceptual framework for enzyme catalysis. Hydrogen tunnelling coupled to enzyme dynamics in flavoprotein and quinoprotein enzymes. Eur J Biochem (2002) 1.26
Structural bases of hydrogen tunneling in enzymes: progress and puzzles. Curr Opin Struct Biol (2004) 1.17
Hydrogen tunneling in the flavoenzyme monoamine oxidase B. Biochemistry (1994) 1.14
Crystal structure of pentaerythritol tetranitrate reductase: "flipped" binding geometries for steroid substrates in different redox states of the enzyme. J Mol Biol (2001) 1.14
Rate-promoting vibrations and coupled hydrogen-electron transfer reactions in the condensed phase: a model for enzymatic catalysis. J Chem Phys (2004) 1.11
Importance of barrier shape in enzyme-catalyzed reactions. Vibrationally assisted hydrogen tunneling in tryptophan tryptophylquinone-dependent amine dehydrogenases. J Biol Chem (2000) 1.09
Kinetic studies of the mechanism of carbon-hydrogen bond breakage by the heterotetrameric sarcosine oxidase of Arthrobacter sp. 1-IN. Biochemistry (2000) 1.08
Three-dimensional structure of the quinoprotein methylamine dehydrogenase from Paracoccus denitrificans determined by molecular replacement at 2.8 A resolution. Proteins (1992) 1.07
H-tunneling in the multiple H-transfers of the catalytic cycle of morphinone reductase and in the reductive half-reaction of the homologous pentaerythritol tetranitrate reductase. J Biol Chem (2003) 1.02
Deuterium kinetic isotope effect and stopped-flow kinetic studies of the quinoprotein methylamine dehydrogenase. Biochemistry (1993) 1.02
Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects. J Comput Chem (2003) 1.01
Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase. Curr Opin Struct Biol (2004) 1.01
Boundary conditions for the Swain-Schaad relationship as a criterion for hydrogen tunneling. J Am Chem Soc (2002) 1.00
Crystal structure of bacterial morphinone reductase and properties of the C191A mutant enzyme. J Biol Chem (2002) 0.98
Deuterium isotope effects during carbon-hydrogen bond cleavage by trimethylamine dehydrogenase. Implications for mechanism and vibrationally assisted hydrogen tunneling in wild-type and mutant enzymes. J Biol Chem (2001) 0.94
Enzymes: by chance, or by design? Nature (2004) 0.94
Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions. Faraday Discuss (2003) 0.88
Reactions of benzylamines with methylamine dehydrogenase. Evidence for a carbanionic reaction intermediate and reaction mechanism similar to eukaryotic quinoproteins. Biochemistry (1992) 0.86
Enzyme catalytic power minireview series. J Biol Chem (1998) 0.85
QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase. J Am Chem Soc (2001) 0.85
Electron transfer reactions between aromatic amine dehydrogenase and azurin. Biochemistry (1995) 0.83
Unusually large isotope effect for the reaction of aromatic amine dehydrogenase. A common feature of quinoproteins? Biochim Biophys Acta (1995) 0.81
Atomic description of an enzyme reaction dominated by proton tunneling. Science (2006) 2.84
The structure and catalytic mechanism of a poly(ADP-ribose) glycohydrolase. Nature (2011) 2.32
Taking Ockham's razor to enzyme dynamics and catalysis. Nat Chem (2012) 1.71
Good vibrations in enzyme-catalysed reactions. Nat Chem (2012) 1.62
High-accuracy computation of reaction barriers in enzymes. Angew Chem Int Ed Engl (2006) 1.43
Reengineering orthogonally selective riboswitches. Proc Natl Acad Sci U S A (2010) 1.41
Dynamics driving function: new insights from electron transferring flavoproteins and partner complexes. FEBS J (2007) 1.38
The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection. J Biol Chem (2009) 1.38
Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology. Biochemistry (2013) 1.37
Characterization of active site structure in CYP121. A cytochrome P450 essential for viability of Mycobacterium tuberculosis H37Rv. J Biol Chem (2008) 1.37
What's in a covalent bond? On the role and formation of covalently bound flavin cofactors. FEBS J (2009) 1.35
Biotransformation of explosives by the old yellow enzyme family of flavoproteins. Appl Environ Microbiol (2004) 1.31
Overview of organohalide-respiring bacteria and a proposal for a classification system for reductive dehalogenases. Philos Trans R Soc Lond B Biol Sci (2013) 1.30
The TB structural genomics consortium: providing a structural foundation for drug discovery. Curr Drug Targets Infect Disord (2002) 1.28
A new conceptual framework for enzyme catalysis. Hydrogen tunnelling coupled to enzyme dynamics in flavoprotein and quinoprotein enzymes. Eur J Biochem (2002) 1.26
Channelling and formation of 'active' formaldehyde in dimethylglycine oxidase. EMBO J (2003) 1.22
Crystal structure of the Mycobacterium tuberculosis P450 CYP121-fluconazole complex reveals new azole drug-P450 binding mode. J Biol Chem (2006) 1.21
Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling. J Am Chem Soc (2005) 1.19
Nuclear quantum tunneling in the light-activated enzyme protochlorophyllide oxidoreductase. J Biol Chem (2008) 1.19
Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin. J Am Chem Soc (2005) 1.18
Extensive conformational sampling in a ternary electron transfer complex. Nat Struct Biol (2003) 1.17
Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction. J Am Chem Soc (2009) 1.17
The pH dependence of kinetic isotope effects in monoamine oxidase A indicates stabilization of the neutral amine in the enzyme-substrate complex. FEBS J (2008) 1.17
Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase. Chem Commun (Camb) (2004) 1.16
Structural and biochemical characterization of Mycobacterium tuberculosis CYP142: evidence for multiple cholesterol 27-hydroxylase activities in a human pathogen. J Biol Chem (2010) 1.16
Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator. Mol Microbiol (2008) 1.16
Direct analysis of donor-acceptor distance and relationship to isotope effects and the force constant for barrier compression in enzymatic H-tunneling reactions. J Am Chem Soc (2010) 1.16
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis. Proc Natl Acad Sci U S A (2013) 1.16
Promoting motions in enzyme catalysis probed by pressure studies of kinetic isotope effects. Proc Natl Acad Sci U S A (2007) 1.16
Expression, purification and spectroscopic characterization of the cytochrome P450 CYP121 from Mycobacterium tuberculosis. J Inorg Biochem (2002) 1.15
Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase. Org Biomol Chem (2005) 1.14
Production of propane and other short-chain alkanes by structure-based engineering of ligand specificity in aldehyde-deformylating oxygenase. Chembiochem (2013) 1.12
Deep tunneling dominates the biologically important hydride transfer reaction from NADH to FMN in morphinone reductase. J Am Chem Soc (2008) 1.11
The preponderance of P450s in the Mycobacterium tuberculosis genome. Trends Microbiol (2006) 1.11
Reassessment of the reaction mechanism in the heme dioxygenases. J Am Chem Soc (2009) 1.11
Extensive domain motion and electron transfer in the human electron transferring flavoprotein.medium chain Acyl-CoA dehydrogenase complex. J Biol Chem (2004) 1.10
Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1). J Med Chem (2009) 1.09
Nature of the energy landscape for gated electron transfer in a dynamic redox protein. J Am Chem Soc (2010) 1.08
Alpha-secondary isotope effects as probes of "tunneling-ready" configurations in enzymatic H-tunneling: insight from environmentally coupled tunneling models. J Am Chem Soc (2006) 1.08
Conformational and thermodynamic control of electron transfer in neuronal nitric oxide synthase. Biochemistry (2007) 1.07
Electrical circuitry in biology: emerging principles from protein structure. Curr Opin Struct Biol (2004) 1.07
Protein dynamics and enzyme catalysis: insights from simulations. Biochim Biophys Acta (2010) 1.07
Structure and mechanism of a canonical poly(ADP-ribose) glycohydrolase. Nat Commun (2012) 1.06
Kinetic and thermodynamic characterization of the common polymorphic variants of human methionine synthase reductase. Biochemistry (2004) 1.06
Structural basis for the interaction between the cytoplasmic domain of the hyaluronate receptor layilin and the talin F3 subdomain. J Mol Biol (2008) 1.06
The role of serine 167 in human indoleamine 2,3-dioxygenase: a comparison with tryptophan 2,3-dioxygenase. Biochemistry (2008) 1.05
Structural and spectroscopic characterization of P450 BM3 mutants with unprecedented P450 heme iron ligand sets. New heme ligation states influence conformational equilibria in P450 BM3. J Biol Chem (2006) 1.04
Relaxation kinetics of cytochrome P450 reductase: internal electron transfer is limited by conformational change and regulated by coenzyme binding. Biochemistry (2002) 1.03
Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction. Org Biomol Chem (2004) 1.03
H-tunneling in the multiple H-transfers of the catalytic cycle of morphinone reductase and in the reductive half-reaction of the homologous pentaerythritol tetranitrate reductase. J Biol Chem (2003) 1.02
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization. Chem Commun (Camb) (2005) 1.02
Hydrogen tunneling in quinoproteins. Arch Biochem Biophys (2004) 1.02
Magnetic field effect studies indicate reduced geminate recombination of the radical pair in substrate-bound adenosylcobalamin-dependent ethanolamine ammonia lyase. J Am Chem Soc (2007) 1.02
The causative role and therapeutic potential of the kynurenine pathway in neurodegenerative disease. J Mol Med (Berl) (2013) 1.02
Interflavin electron transfer in human cytochrome P450 reductase is enhanced by coenzyme binding. Relaxation kinetic studies with coenzyme analogues. Eur J Biochem (2003) 1.01
The dimeric form of flavocytochrome P450 BM3 is catalytically functional as a fatty acid hydroxylase. FEBS Lett (2005) 1.00
Lys300 plays a major role in the catalytic mechanism of maize polyamine oxidase. Biochemistry (2005) 1.00
Fast protein motions are coupled to enzyme H-transfer reactions. J Am Chem Soc (2013) 1.00
Compound I reactivity defines alkene oxidation selectivity in cytochrome P450cam. J Phys Chem B (2010) 0.99
Mutagenesis of morphinone reductase induces multiple reactive configurations and identifies potential ambiguity in kinetic analysis of enzyme tunneling mechanisms. J Am Chem Soc (2007) 0.98
Allosteric coupling between the lid and interdomain linker in DnaK revealed by inhibitor binding studies. J Bacteriol (2008) 0.98
Crystal structure of bacterial morphinone reductase and properties of the C191A mutant enzyme. J Biol Chem (2002) 0.98
Thermodynamic and biophysical characterization of cytochrome P450 BioI from Bacillus subtilis. Biochemistry (2004) 0.97
Asymmetric Reduction of Activated Alkenes by Pentaerythritol Tetranitrate Reductase: Specificity and Control of Stereochemical Outcome by Reaction Optimisation. Adv Synth Catal (2009) 0.97
QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9. J Phys Chem A (2008) 0.96
Structure and reaction mechanism in the heme dioxygenases. Biochemistry (2011) 0.96
Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: from structure to activity. Curr Top Med Chem (2003) 0.96
Updated structure of Drosophila cryptochrome. Nature (2013) 0.95
Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450. Proc Natl Acad Sci U S A (2011) 0.95
Biocatalysis with thermostable enzymes: structure and properties of a thermophilic 'ene'-reductase related to old yellow enzyme. Chembiochem (2010) 0.95
Computational enzymology. Chem Commun (Camb) (2010) 0.95
Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: consistency of simulation and theory with experiment. J Phys Chem B (2007) 0.95