Published in Future Med Chem on June 01, 2009
Design of high-activity mutants of human butyrylcholinesterase against (-)-cocaine: structural and energetic factors affecting the catalytic efficiency. Biochemistry (2010) 1.09
Modeling of pharmacokinetics of cocaine in human reveals the feasibility for development of enzyme therapies for drugs of abuse. PLoS Comput Biol (2012) 1.04
Preparation and in vivo characterization of a cocaine hydrolase engineered from human butyrylcholinesterase for metabolizing cocaine. Biochem J (2013) 0.96
Catalytic activities of a cocaine hydrolase engineered from human butyrylcholinesterase against (+)- and (-)-cocaine. Chem Biol Interact (2012) 0.86
Butyrylcholinesterase levels and subjective effects of smoked cocaine in healthy cocaine users. Am J Drug Alcohol Abuse (2014) 0.75
Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approaches. Bioorg Med Chem (2013) 0.75
Design of a novel globular protein fold with atomic-level accuracy. Science (2003) 13.06
Kemp elimination catalysts by computational enzyme design. Nature (2008) 8.19
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De novo computational design of retro-aldol enzymes. Science (2008) 7.62
Computational design of receptor and sensor proteins with novel functions. Nature (2003) 5.48
Addiction as a computational process gone awry. Science (2004) 4.76
Antibody-catalyzed degradation of cocaine. Science (1993) 3.28
A large scale test of computational protein design: folding and stability of nine completely redesigned globular proteins. J Mol Biol (2003) 3.08
Crystal structure of a bacterial cocaine esterase. Nat Struct Biol (2002) 3.06
Computational thermostabilization of an enzyme. Science (2005) 2.79
Natural-like function in artificial WW domains. Nature (2005) 2.76
The binding sites for cocaine and dopamine in the dopamine transporter overlap. Nat Neurosci (2008) 2.72
Computational redesign of human butyrylcholinesterase for anticocaine medication. Proc Natl Acad Sci U S A (2005) 2.63
Most efficient cocaine hydrolase designed by virtual screening of transition states. J Am Chem Soc (2008) 2.33
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Re-engineering butyrylcholinesterase as a cocaine hydrolase. Mol Pharmacol (2002) 2.21
A cocaine hydrolase engineered from human butyrylcholinesterase selectively blocks cocaine toxicity and reinstatement of drug seeking in rats. Neuropsychopharmacology (2008) 2.07
Fundamental reaction mechanism for cocaine hydrolysis in human butyrylcholinesterase. J Am Chem Soc (2003) 1.97
Agents in development for the management of cocaine abuse. Drugs (2004) 1.77
Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants. J Phys Chem B (2005) 1.73
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine. J Comput Chem (2005) 1.68
Rapid and robust protection against cocaine-induced lethality in rats by the bacterial cocaine esterase. Mol Pharmacol (2006) 1.66
Predicted Michaelis-Menten complexes of cocaine-butyrylcholinesterase. Engineering effective butyrylcholinesterase mutants for cocaine detoxication. J Biol Chem (2000) 1.64
Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants. J Am Chem Soc (2007) 1.63
Thermostable variants of cocaine esterase for long-time protection against cocaine toxicity. Mol Pharmacol (2008) 1.60
Cocaine esterase: interactions with cocaine and immune responses in mice. J Pharmacol Exp Ther (2006) 1.55
Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation. Angew Chem Int Ed Engl (2006) 1.55
Recombinant human butyrylcholinesterase from milk of transgenic animals to protect against organophosphate poisoning. Proc Natl Acad Sci U S A (2007) 1.54
Cocaine use and stroke. Postgrad Med J (2007) 1.54
Catalytic mechanism and energy barriers for butyrylcholinesterase-catalyzed hydrolysis of cocaine. Biophys J (2005) 1.50
Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers. J Am Chem Soc (2008) 1.45
Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases. J Phys Chem B (2005) 1.44
Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase. Proteins (2006) 1.43
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Gene transfer of cocaine hydrolase suppresses cardiovascular responses to cocaine in rats. Mol Pharmacol (2004) 1.36
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Computational design of receptors for an organophosphate surrogate of the nerve agent soman. Proc Natl Acad Sci U S A (2004) 1.29
How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation. Biophys J (2007) 1.27
Free-energy perturbation simulation on transition states and redesign of butyrylcholinesterase. Biophys J (2009) 1.25
Knowledge-based potentials in protein design. Curr Opin Struct Biol (2006) 1.11
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Structure-and-mechanism-based design and discovery of therapeutics for cocaine overdose and addiction. Org Biomol Chem (2007) 1.00
Substantially improved pharmacokinetics of recombinant human butyrylcholinesterase by fusion to human serum albumin. BMC Biotechnol (2008) 0.97
Computational protein design promises to revolutionize protein engineering. Biotechniques (2007) 0.96
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Rational design of an enzyme mutant for anti-cocaine therapeutics. J Comput Aided Mol Des (2007) 0.90
Agalsidase Beta: a review of its use in the management of Fabry disease. Drugs (2007) 0.87
Evaluating and optimizing computational protein design force fields using fixed composition-based negative design. Proc Natl Acad Sci U S A (2008) 0.86
Computational redesign of human butyrylcholinesterase for anticocaine medication. Proc Natl Acad Sci U S A (2005) 2.63
Most efficient cocaine hydrolase designed by virtual screening of transition states. J Am Chem Soc (2008) 2.33
A novel Hsp90 inhibitor to disrupt Hsp90/Cdc37 complex against pancreatic cancer cells. Mol Cancer Ther (2008) 2.07
The tumor inhibitor and antiangiogenic agent withaferin A targets the intermediate filament protein vimentin. Chem Biol (2007) 1.84
Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants. J Phys Chem B (2005) 1.73
Withaferin A targets heat shock protein 90 in pancreatic cancer cells. Biochem Pharmacol (2010) 1.69
Free energy perturbation (FEP) simulation on the transition states of cocaine hydrolysis catalyzed by human butyrylcholinesterase and its mutants. J Am Chem Soc (2007) 1.63
Thermostable variants of cocaine esterase for long-time protection against cocaine toxicity. Mol Pharmacol (2008) 1.60
Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation. Angew Chem Int Ed Engl (2006) 1.55
Design, preparation, and characterization of high-activity mutants of human butyrylcholinesterase specific for detoxification of cocaine. Mol Pharmacol (2010) 1.48
Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers. J Am Chem Soc (2008) 1.45
Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases. J Phys Chem B (2005) 1.44
Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase. Proteins (2006) 1.43
Characterization of a high-activity mutant of human butyrylcholinesterase against (-)-cocaine. Chem Biol Interact (2010) 1.39
First-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution. J Phys Chem B (2007) 1.34
How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation. Biophys J (2007) 1.27
Free-energy perturbation simulation on transition states and redesign of butyrylcholinesterase. Biophys J (2009) 1.25
Cocaine esterase prevents cocaine-induced toxicity and the ongoing intravenous self-administration of cocaine in rats. J Pharmacol Exp Ther (2009) 1.19
Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides. J Phys Chem A (2006) 1.19
Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esterase. J Am Chem Soc (2009) 1.15
Reaction pathways and free energy barriers for alkaline hydrolysis of insecticide 2-trimethylammonioethyl methylphosphonofluoridate and related organophosphorus compounds: electrostatic and steric effects. J Org Chem (2004) 1.15
Fluorinated N,N-dialkylaminostilbenes repress colon cancer by targeting methionine S-adenosyltransferase 2A. ACS Chem Biol (2013) 1.14
Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations. J Phys Chem B (2009) 1.13
A thermally stable form of bacterial cocaine esterase: a potential therapeutic agent for treatment of cocaine abuse. Mol Pharmacol (2010) 1.12
Are pharmacokinetic approaches feasible for treatment of cocaine addiction and overdose? Future Med Chem (2012) 1.10
Structural analysis of thermostabilizing mutations of cocaine esterase. Protein Eng Des Sel (2010) 1.10
Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics. J Comput Chem (2003) 1.09
Design of high-activity mutants of human butyrylcholinesterase against (-)-cocaine: structural and energetic factors affecting the catalytic efficiency. Biochemistry (2010) 1.09
Computational simulations of the interactions between acetyl-coenzyme-A carboxylase and clodinafop: resistance mechanism due to active and nonactive site mutations. J Chem Inf Model (2009) 1.08
Gene transfer of mutant mouse cholinesterase provides high lifetime expression and reduced cocaine responses with no evident toxicity. PLoS One (2013) 1.06
Novel human mPGES-1 inhibitors identified through structure-based virtual screening. Bioorg Med Chem (2011) 1.05
Modeling multiple species of nicotine and deschloroepibatidine interacting with alpha4beta2 nicotinic acetylcholine receptor: from microscopic binding to phenomenological binding affinity. J Am Chem Soc (2005) 1.05
An efficient implementation for determining volume polarization in self-consistent reaction field theory. J Chem Phys (2008) 1.05
Modeling of pharmacokinetics of cocaine in human reveals the feasibility for development of enzyme therapies for drugs of abuse. PLoS Comput Biol (2012) 1.04
Hydrophilic anilinogeranyl diphosphate prenyl analogues are Ras function inhibitors. Biochemistry (2006) 1.03
Withaferin A targets intermediate filaments glial fibrillary acidic protein and vimentin in a model of retinal gliosis. J Biol Chem (2010) 1.03
How can (-)-epigallocatechin gallate from green tea prevent HIV-1 infection? Mechanistic insights from computational modeling and the implication for rational design of anti-HIV-1 entry inhibitors. J Phys Chem B (2006) 1.02
Catalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity. J Am Chem Soc (2011) 1.00
Structure-and-mechanism-based design and discovery of therapeutics for cocaine overdose and addiction. Org Biomol Chem (2007) 1.00
Modeling subtype-selective agonists binding with alpha4beta2 and alpha7 nicotinic acetylcholine receptors: effects of local binding and long-range electrostatic interactions. J Med Chem (2006) 0.98
Combined 3D-QSAR modeling and molecular docking study on indolinone derivatives as inhibitors of 3-phosphoinositide-dependent protein kinase-1. J Chem Inf Model (2008) 0.97
Preparation and in vivo characterization of a cocaine hydrolase engineered from human butyrylcholinesterase for metabolizing cocaine. Biochem J (2013) 0.96
Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase. J Phys Chem B (2009) 0.95
Molecular basis of the selectivity of the immunoproteasome catalytic subunit LMP2-specific inhibitor revealed by molecular modeling and dynamics simulations. J Phys Chem B (2010) 0.95
Anxiolytic effects of phosphodiesterase-2 inhibitors associated with increased cGMP signaling. J Pharmacol Exp Ther (2009) 0.94
QSAR modeling of mono- and bis-quaternary ammonium salts that act as antagonists at neuronal nicotinic acetylcholine receptors mediating dopamine release. Bioorg Med Chem (2006) 0.93
Structure-based methods for predicting target mutation-induced drug resistance and rational drug design to overcome the problem. Drug Discov Today (2012) 0.93
Ruthmycin, a new tetracyclic polyketide from Streptomyces sp. RM-4-15. Org Lett (2013) 0.93
Microscopic modes and free energies of 3-phosphoinositide-dependent kinase-1 (PDK1) binding with celecoxib and other inhibitors. J Phys Chem B (2006) 0.92
Fundamental reaction pathway and free energy profile for inhibition of proteasome by Epoxomicin. J Am Chem Soc (2012) 0.92
Structural and functional characterization of human microsomal prostaglandin E synthase-1 by computational modeling and site-directed mutagenesis. Bioorg Med Chem (2006) 0.91
Computational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitors. J Phys Chem B (2010) 0.91
Mutation of tyrosine 470 of human dopamine transporter is critical for HIV-1 Tat-induced inhibition of dopamine transport and transporter conformational transitions. J Neuroimmune Pharmacol (2013) 0.90
Ligand-based virtual screening approach using a new scoring function. J Chem Inf Model (2012) 0.90
Rational design of an enzyme mutant for anti-cocaine therapeutics. J Comput Aided Mol Des (2007) 0.90
Reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of acetylcholine. J Phys Chem B (2010) 0.90
Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-Cocaine. J Chem Theory Comput (2012) 0.90
Model of human butyrylcholinesterase tetramer by homology modeling and dynamics simulation. J Phys Chem B (2009) 0.90
Fundamental reaction pathway and free energy profile for hydrolysis of intracellular second messenger adenosine 3',5'-cyclic monophosphate (cAMP) catalyzed by phosphodiesterase-4. J Phys Chem B (2011) 0.89
Reaction pathway and free energy profiles for butyrylcholinesterase-catalyzed hydrolysis of acetylthiocholine. Biochemistry (2012) 0.89
Structural modifications to tetrahydropyridine-3-carboxylate esters en route to the discovery of M5-preferring muscarinic receptor orthosteric antagonists. J Med Chem (2013) 0.89
Subnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residues. J Am Chem Soc (2010) 0.89
Binding model construction of antifungal 2-aryl-4-chromanones using CoMFA, CoMSIA, and QSAR analyses. J Agric Food Chem (2005) 0.89
Uricases as therapeutic agents to treat refractory gout: Current states and future directions. Drug Dev Res (2011) 0.89
Kinetic characterization of high-activity mutants of human butyrylcholinesterase for the cocaine metabolite norcocaine. Biochem J (2014) 0.89
Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. J Chem Theory Comput (2010) 0.88
Free energy perturbation simulation on transition states and high-activity mutants of human butyrylcholinesterase for (-)-cocaine hydrolysis. J Phys Chem B (2010) 0.88
Reaction mechanism for cocaine esterase-catalyzed hydrolyses of (+)- and (-)-cocaine: unexpected common rate-determining step. J Phys Chem B (2011) 0.88
Modeling binding modes of alpha7 nicotinic acetylcholine receptor with ligands: the roles of Gln117 and other residues of the receptor in agonist binding. J Med Chem (2008) 0.88
Computational characterization of how the VX nerve agent binds human serum paraoxonase 1. J Mol Model (2010) 0.87
Formation and stability of G-quadruplexes self-assembled from guanine-rich strands. Chemistry (2007) 0.87
Understanding microscopic binding of human microsomal prostaglandin E synthase-1 (mPGES-1) trimer with substrate PGH2 and cofactor GSH: insights from computational alanine scanning and site-directed mutagenesis. J Phys Chem B (2010) 0.87
Computational design and discovery of conformationally flexible inhibitors of acetohydroxyacid synthase to overcome drug resistance associated with the W586L mutation. ChemMedChem (2008) 0.86
Modeling differential binding of alpha4beta2 nicotinic acetylcholine receptor with agonists and antagonists. J Am Chem Soc (2008) 0.86
Substrate selectivity of high-activity mutants of human butyrylcholinesterase. Org Biomol Chem (2013) 0.86
Corneal antifibrotic switch identified in genetic and pharmacological deficiency of vimentin. J Biol Chem (2011) 0.86
Catalytic activities of a cocaine hydrolase engineered from human butyrylcholinesterase against (+)- and (-)-cocaine. Chem Biol Interact (2012) 0.86
Understanding human 15-hydroxyprostaglandin dehydrogenase binding with NAD+ and PGE2 by homology modeling, docking and molecular dynamics simulation. Bioorg Med Chem (2005) 0.86
Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations. Org Biomol Chem (2011) 0.86
Computational determination of binding structures and free energies of phosphodiesterase-2 with benzo[1,4]diazepin-2-one derivatives. J Phys Chem B (2010) 0.86
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study. J Mol Model (2011) 0.86
Understanding the mechanism of drug resistance due to a codon deletion in protoporphyrinogen oxidase through computational modeling. J Phys Chem B (2009) 0.85
Quantitative structure-activity relationship for cyclic imide derivatives of protoporphyrinogen oxidase inhibitors: a study of quantum chemical descriptors from density functional theory. J Chem Inf Comput Sci (2004) 0.85
Activity-based near-infrared fluorescent probe for LMP7: a chemical proteomics tool for the immunoproteasome in living cells. Chembiochem (2012) 0.85
Probing the regiospecificity of enzyme-catalyzed steroid glycosylation. Org Lett (2012) 0.85
Human microsomal prostaglandin E synthase-1 (mPGES-1) binding with inhibitors and the quantitative structure-activity correlation. J Chem Inf Model (2007) 0.85
Reaction pathway and free energy profile for prechemical reaction step of human butyrylcholinesterase-catalyzed hydrolysis of (-)-cocaine by combined targeted molecular dynamics and potential of mean force simulations. J Phys Chem B (2010) 0.85
Understanding microscopic binding of human microsomal prostaglandin E synthase-1 with substrates and inhibitors by molecular modeling and dynamics simulation. J Phys Chem B (2008) 0.85
Characterization of a catalytic ligand bridging metal ions in phosphodiesterases 4 and 5 by molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations. Biophys J (2006) 0.84
Rational design, preparation, and characterization of a therapeutic enzyme mutant with improved stability and function for cocaine detoxification. ACS Chem Biol (2014) 0.84
Interaction of tyrosine 151 in norepinephrine transporter with the 2β group of cocaine analog RTI-113. Neuropharmacology (2011) 0.84
Determination of the structure of human phosphodiesterase-2 in a bound state and its binding with inhibitors by molecular modeling, docking, and dynamics simulation. J Phys Chem B (2009) 0.84
Reaction pathway and free energy profile for papain-catalyzed hydrolysis of N-acetyl-Phe-Gly 4-nitroanilide. Biochemistry (2013) 0.84
New inhibitor of 3-phosphoinositide dependent protein kinase-1 identified from virtual screening. Bioorg Med Chem Lett (2012) 0.84
Assessing the regioselectivity of OleD-catalyzed glycosylation with a diverse set of acceptors. J Nat Prod (2013) 0.84
Active site gating and substrate specificity of butyrylcholinesterase and acetylcholinesterase: insights from molecular dynamics simulations. J Phys Chem B (2011) 0.83
First-principles determination of molecular conformations of cyclic adenosine 3',5'-monophosphate in gas phase and aqueous solution. J Phys Chem B (2008) 0.83
Enzyme-therapy approaches for the treatment of drug overdose and addiction. Future Med Chem (2011) 0.83
Novel mycosin protease MycP₁ inhibitors identified by virtual screening and 4D fingerprints. J Chem Inf Model (2014) 0.83