Published in J Biomol Struct Dyn on September 10, 2012
Peptide inhibitors targeting the Neisseria gonorrhoeae pivotal anaerobic respiration factor AniA. Antimicrob Agents Chemother (2017) 0.75
Computational redesign of human butyrylcholinesterase for anticocaine medication. Proc Natl Acad Sci U S A (2005) 2.63
Arterial imaging outcomes and cardiovascular risk factors in recently menopausal women: a randomized trial. Ann Intern Med (2014) 2.48
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
Women, hormones, and clinical trials: a beginning, not an end. J Appl Physiol (1985) (2005) 1.60
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
Important role of reaction field in photodegradation of deca-bromodiphenyl ether: theoretical and experimental investigations of solvent effects. Chemosphere (2009) 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
Estrogen receptor alpha interacts with Galpha13 to drive actin remodeling and endothelial cell migration via the RhoA/Rho kinase/moesin pathway. Mol Endocrinol (2006) 1.35
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
Postmenopausal hormone therapy: new questions and the case for new clinical trials. Menopause (2006) 1.18
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
Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esterase. J Am Chem Soc (2009) 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
Is the estrogen controversy over? Deconstructing the Women's Health Initiative study: a critical evaluation of the evidence. Ann N Y Acad Sci (2005) 1.04
Hydrophilic anilinogeranyl diphosphate prenyl analogues are Ras function inhibitors. Biochemistry (2006) 1.03
Ezrin, a membrane-cytoskeletal linking protein, is highly expressed in atypical endometrial hyperplasia and uterine endometrioid adenocarcinoma. Cancer Lett (2002) 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
Timing and duration of menopausal hormone treatment may affect cardiovascular outcomes. Am J Med (2011) 1.02
Estradiol-induced ezrin overexpression in ovarian cancer: a new signaling domain for estrogen. Cancer Lett (2005) 1.01
Circulating monocytic cells infiltrate layers of anterograde axonal degeneration where they transform into microglia. FASEB J (2005) 1.01
Better oral reading and short-term memory in midlife, postmenopausal women taking estrogen. Menopause (2003) 1.01
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
Intra-thoracic fat, cardiometabolic risk factors, and subclinical cardiovascular disease in healthy, recently menopausal women screened for the Kronos Early Estrogen Prevention Study (KEEPS). Atherosclerosis (2011) 0.99
Estradiol prevents neural tau hyperphosphorylation characteristic of Alzheimer's disease. Ann N Y Acad Sci (2005) 0.99
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
Is the WHI relevant to HRT started in the perimenopause? Endocrine (2004) 0.97
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
Molecular modeling study of beta-cyclodextrin complexes with (+)-catechin and (-)-epicatechin. J Mol Graph Model (2007) 0.96
Preparation and in vivo characterization of a cocaine hydrolase engineered from human butyrylcholinesterase for metabolizing cocaine. Biochem J (2013) 0.96
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
Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase. J Phys Chem B (2009) 0.95
PNN-curve: a new 2D graphical representation of DNA sequences and its application. J Theor Biol (2006) 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
Genetic polymorphisms associated with carotid artery intima-media thickness and coronary artery calcification in women of the Kronos Early Estrogen Prevention Study. Physiol Genomics (2012) 0.93
Ruthmycin, a new tetracyclic polyketide from Streptomyces sp. RM-4-15. Org Lett (2013) 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
Hormone activity of hydroxylated polybrominated diphenyl ethers on human thyroid receptor-beta: in vitro and in silico investigations. Environ Health Perspect (2010) 0.92
Fundamental reaction pathway and free energy profile for inhibition of proteasome by Epoxomicin. J Am Chem Soc (2012) 0.92
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
Advantages of the dental practice-based research network initiative and its role in dental education. J Dent Educ (2011) 0.91
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
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
Person-centric clinical trials: an opportunity for the good clinical practice (GCP)-practice-based research network. J Clin Pharmacol (2013) 0.90
Rational design of an enzyme mutant for anti-cocaine therapeutics. J Comput Aided Mol Des (2007) 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
Kinetic characterization of high-activity mutants of human butyrylcholinesterase for the cocaine metabolite norcocaine. Biochem J (2014) 0.89
Uricases as therapeutic agents to treat refractory gout: Current states and future directions. Drug Dev Res (2011) 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
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
Comparative molecular dynamics simulations of histone deacetylase-like protein: binding modes and free energy analysis to hydroxamic acid inhibitors. Proteins (2008) 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