Published in J Phys Chem B on March 01, 2007
Taking Ockham's razor to enzyme dynamics and catalysis. Nat Chem (2012) 1.71
The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer. J R Soc Interface (2008) 0.93
A practical guide to modelling enzyme-catalysed reactions. Chem Soc Rev (2012) 0.92
Barrier compression and its contribution to both classical and quantum mechanical aspects of enzyme catalysis. Biophys J (2010) 0.90
The importance of ensemble averaging in enzyme kinetics. Acc Chem Res (2014) 0.81
Atomic description of an enzyme reaction dominated by proton tunneling. Science (2006) 2.84
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
Cytochrome P450 6M2 from the malaria vector Anopheles gambiae metabolizes pyrethroids: Sequential metabolism of deltamethrin revealed. Insect Biochem Mol Biol (2011) 1.59
High-accuracy computation of reaction barriers in enzymes. Angew Chem Int Ed Engl (2006) 1.43
Dynamics driving function: new insights from electron transferring flavoproteins and partner complexes. FEBS J (2007) 1.38
Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology. Biochemistry (2013) 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
TRAIL receptor-selective mutants signal to apoptosis via TRAIL-R1 in primary lymphoid malignancies. Cancer Res (2005) 1.29
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
Cysteine substitution mutagenesis and the effects of methanethiosulfonate reagents at P2X2 and P2X4 receptors support a core common mode of ATP action at P2X receptors. J Biol Chem (2008) 1.20
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
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
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
Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase. Chem Commun (Camb) (2004) 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
Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems. Philos Trans R Soc Lond B Biol Sci (2006) 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
Extensive domain motion and electron transfer in the human electron transferring flavoprotein.medium chain Acyl-CoA dehydrogenase complex. J Biol Chem (2004) 1.10
Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations. Biochemistry (2008) 1.10
Drug block of the hERG potassium channel: insight from modeling. Proteins (2007) 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
Kinetic and thermodynamic characterization of the common polymorphic variants of human methionine synthase reductase. Biochemistry (2004) 1.06
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
Drug binding interactions in the inner cavity of HERG channels: molecular insights from structure-activity relationships of clofilium and ibutilide analogs. Mol Pharmacol (2005) 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
Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6. J Biol Chem (2002) 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
Crystal structure of bacterial morphinone reductase and properties of the C191A mutant enzyme. J Biol Chem (2002) 0.98
Protein-protein interactions. Biochem Soc Trans (2010) 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
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
In silico and in vitro screening for inhibition of cytochrome P450 CYP3A4 by comedications commonly used by patients with cancer. Drug Metab Dispos (2006) 0.95
Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling. Chem Commun (Camb) (2007) 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
Mechanistic aspects of the covalent flavoprotein dimethylglycine oxidase of Arthrobacter globiformis studied by stopped-flow spectrophotometry. Biochemistry (2002) 0.95
Biocatalysis with thermostable enzymes: structure and properties of a thermophilic 'ene'-reductase related to old yellow enzyme. Chembiochem (2010) 0.95
Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects. J Am Chem Soc (2003) 0.95
Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field. J Am Chem Soc (2004) 0.95
A stable tyrosyl radical in monoamine oxidase A. J Biol Chem (2004) 0.94
Barrier compression enhances an enzymatic hydrogen-transfer reaction. Angew Chem Int Ed Engl (2009) 0.94
Kinetic, spectroscopic and thermodynamic characterization of the Mycobacterium tuberculosis adrenodoxin reductase homologue FprA. Biochem J (2003) 0.94
Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase. Biophys J (2006) 0.94
Incorporation of hydrostatic pressure into models of hydrogen tunneling highlights a role for pressure-modulated promoting vibrations. Biochemistry (2008) 0.94
Structural basis of kynurenine 3-monooxygenase inhibition. Nature (2013) 0.94
Protein interactions in the human methionine synthase-methionine synthase reductase complex and implications for the mechanism of enzyme reactivation. Biochemistry (2007) 0.94
Coupled motions direct electrons along human microsomal P450 Chains. PLoS Biol (2011) 0.94
High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase. Chem Commun (Camb) (2008) 0.93
The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer. J R Soc Interface (2008) 0.93