Published in J Phys Chem B on August 11, 2007
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
Estimation of molecular acidity via electrostatic potential at the nucleus and valence natural atomic orbitals. J Phys Chem A (2009) 1.02
Catalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity. J Am Chem Soc (2011) 1.00
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
General Strategy to Introduce pH-Induced Allostery in DNA-Based Receptors to Achieve Controlled Release of Ligands. Nano Lett (2015) 0.83
Theoretical and experimental studies of the isomeric protonation in solution for a prototype aliphatic ring containing two nitrogens. J Phys Chem B (2010) 0.82
Carrier-mediated cocaine transport at the blood-brain barrier as a putative mechanism in addiction liability. Int J Neuropsychopharmacol (2014) 0.79
First-Principles Determination of Molecular Conformations of Indolizidine (-)-235B' in Solution. Theor Chem Acc (2009) 0.75
Structural assignment of 6-oxy purine derivatives through computational modeling, synthesis, X-ray diffraction, and spectroscopic analysis. J Phys Chem B (2010) 0.75
Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations. J Mol Model (2017) 0.75
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B Condens Matter (1988) 93.32
Structure and gating mechanism of the acetylcholine receptor pore. Nature (2003) 8.30
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. Chem Rev (1999) 6.22
Nicotine activation of alpha4* receptors: sufficient for reward, tolerance, and sensitization. Science (2004) 5.94
Emerging structure of the nicotinic acetylcholine receptors. Nat Rev Neurosci (2002) 5.87
Addiction as a computational process gone awry. Science (2004) 4.76
Cys-loop receptors: new twists and turns. Trends Neurosci (2004) 3.58
Computational redesign of human butyrylcholinesterase for anticocaine medication. Proc Natl Acad Sci U S A (2005) 2.63
Chemistry, design, and structure-activity relationship of cocaine antagonists. Chem Rev (2000) 2.46
Enhancing cocaine metabolism with butyrylcholinesterase as a treatment strategy. Drug Alcohol Depend (1997) 2.29
Management of cocaine abuse and dependence. N Engl J Med (1996) 2.24
Three-dimensional quantitative structure-activity relationship modeling of cocaine binding by a novel human monoclonal antibody. J Med Chem (2004) 2.05
Fundamental reaction mechanism for cocaine hydrolysis in human butyrylcholinesterase. J Am Chem Soc (2003) 1.97
Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton. J Phys Chem B (2006) 1.93
Lobeline analogs with enhanced affinity and selectivity for plasmalemma and vesicular monoamine transporters. J Pharmacol Exp Ther (2004) 1.83
Smoking, nicotine and Parkinson's disease. Trends Neurosci (2004) 1.74
Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants. J Phys Chem B (2005) 1.73
Nicotine: from molecular mechanisms to behaviour. Curr Opin Pharmacol (2005) 1.69
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine. J Comput Chem (2005) 1.68
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
Catalytic mechanism and energy barriers for butyrylcholinesterase-catalyzed hydrolysis of cocaine. Biophys J (2005) 1.50
An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation. Science (1992) 1.46
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
Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods. J Am Chem Soc (2001) 1.43
Peripheral cocaine-blocking agents: new medications for cocaine dependence. An introduction to immunological and enzymatic approaches to treating cocaine dependence reported by Fox, Gorelick and Cohen in the immediately succeeding articles (see pages 153-174). Drug Alcohol Depend (1997) 1.41
Absolute pK(a) determinations for substituted phenols. J Am Chem Soc (2002) 1.40
Subtype-selective nicotinic receptor antagonists: potential as tobacco use cessation agents. Bioorg Med Chem Lett (2004) 1.36
Functional characterization of the novel neuronal nicotinic acetylcholine receptor ligand GTS-21 in vitro and in vivo. Pharmacol Biochem Behav (1997) 1.28
Theoretical determination of chromophores in the chromogenic effects of aromatic neurotoxicants. J Am Chem Soc (2002) 1.27
First computational evidence for a catalytic bridging hydroxide ion in a phosphodiesterase active site. J Am Chem Soc (2001) 1.20
Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides. J Phys Chem A (2006) 1.19
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
N-n-alkylnicotinium analogs, a novel class of nicotinic receptor antagonists: interaction with alpha4beta2* and alpha7* neuronal nicotinic receptors. J Pharmacol Exp Ther (2003) 1.13
Development of subtype-selective ligands as antagonists at nicotinic receptors mediating nicotine-evoked dopamine release. Bioorg Med Chem Lett (2004) 1.13
Neuroscience. What genes tell us about nicotine addiction. Science (2004) 1.13
Agonists at the alpha4beta2 nicotinic acetylcholine receptors: structure-activity relationships and molecular modelling. Curr Med Chem (2001) 1.09
Synthesis, nicotinic acetylcholine receptor binding, and antinociceptive properties of 2-exo-2-(2'-substituted 5'-pyridinyl)-7-azabicyclo[2.2.1]heptanes. Epibatidine analogues. J Med Chem (2001) 1.08
First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale. J Phys Chem A (2003) 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
Accurate pKa determination for a heterogeneous group of organic molecules. Chemphyschem (2004) 1.01
Theoretical evaluation of pK(a) in phosphoranes: implications for phosphate ester hydrolysis. J Am Chem Soc (2002) 1.00
ABT-089 [2-methyl-3-(2-(S)-pyrrolidinylmethoxy)pyridine]: I. A potent and selective cholinergic channel modulator with neuroprotective properties. J Pharmacol Exp Ther (1997) 0.98
Design of ligands for the nicotinic acetylcholine receptors: the quest for selectivity. Curr Top Med Chem (2004) 0.98
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
New formulation and implementation for volume polarization in dielectric continuum theory. J Chem Phys (2006) 0.95
Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid. J Phys Chem A (2006) 0.93
Exploring the nature of molecular recognition in nicotinic acetylcholine receptors. Curr Med Chem (2000) 0.86
Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution. Norepinephrine. J Am Chem Soc (2003) 0.86
Macroscopic pKa Calculations for Fluorescein and Its Derivatives. J Chem Theory Comput (2006) 0.84
The characterization of a novel rigid nicotine analog with alpha7-selective nAChR agonist activity and modulation of agonist properties by boron inclusion. Bioorg Med Chem Lett (2005) 0.83
A touching picture of nicotinic binding. Neuron (2004) 0.83
2-(2-Piperidyl)- and 2-(2-pyrrolidyl)chromans as nicotine agonists: synthesis and preliminary pharmacological characterization. J Med Chem (2001) 0.81
Synthesis and pharmacological characterization of novel analogues of the nicotinic acetylcholine receptor agonist (+/-)-UB-165. J Med Chem (2002) 0.80
Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin. J Chem Theory Comput (2005) 0.80
Computational determination of aqueous pKa values of protonated benzimidazoles (part 1). J Phys Chem B (2006) 0.80
Conformational study of catecholamines in solution. Z Naturforsch C (1984) 0.79
Synthesis, nicotinic acetylcholine receptor binding affinities, and molecular modeling of constrained epibatidine analogues. J Med Chem (2003) 0.79
Synthesis and alpha4beta2 nicotinic affinity of 2-pyrrolidinylmethoxyimines and prolinal oxime ethers. Bioorg Med Chem Lett (2004) 0.79
Ab initio prediction of the gas- and solution-phase acidities of strong Brønsted acids: the calculation of pKa values less than -10. J Phys Chem A (2006) 0.77
The Oct4 and Nanog transcription network regulates pluripotency in mouse embryonic stem cells. Nat Genet (2006) 20.76
Guidelines for the use and interpretation of assays for monitoring autophagy. Autophagy (2012) 20.08
Identification of human triple-negative breast cancer subtypes and preclinical models for selection of targeted therapies. J Clin Invest (2011) 14.22
ER stress regulation of ATF6 localization by dissociation of BiP/GRP78 binding and unmasking of Golgi localization signals. Dev Cell (2002) 6.95
Serum microRNA signatures identified in a genome-wide serum microRNA expression profiling predict survival of non-small-cell lung cancer. J Clin Oncol (2010) 5.92
Jmjd1a and Jmjd2c histone H3 Lys 9 demethylases regulate self-renewal in embryonic stem cells. Genes Dev (2007) 5.79
Secreted monocytic miR-150 enhances targeted endothelial cell migration. Mol Cell (2010) 5.77
Vaccine induction of antibodies against a structurally heterogeneous site of immune pressure within HIV-1 envelope protein variable regions 1 and 2. Immunity (2013) 4.82
ABAD directly links Abeta to mitochondrial toxicity in Alzheimer's disease. Science (2004) 4.81
Experimental observation of the quantum anomalous Hall effect in a magnetic topological insulator. Science (2013) 4.69
Comprehensive analysis of heterochromatin- and RNAi-mediated epigenetic control of the fission yeast genome. Nat Genet (2005) 4.66
Expression profile matrix of Arabidopsis transcription factor genes suggests their putative functions in response to environmental stresses. Plant Cell (2002) 4.58
TLR activation of the transcription factor XBP1 regulates innate immune responses in macrophages. Nat Immunol (2010) 4.56
Exogenous plant MIR168a specifically targets mammalian LDLRAP1: evidence of cross-kingdom regulation by microRNA. Cell Res (2011) 4.55
Reciprocal transcriptional regulation of Pou5f1 and Sox2 via the Oct4/Sox2 complex in embryonic stem cells. Mol Cell Biol (2005) 4.54
Analysis of a clonal lineage of HIV-1 envelope V2/V3 conformational epitope-specific broadly neutralizing antibodies and their inferred unmutated common ancestors. J Virol (2011) 4.06
Evolution of the mammalian transcription factor binding repertoire via transposable elements. Genome Res (2008) 3.76
Sall4 interacts with Nanog and co-occupies Nanog genomic sites in embryonic stem cells. J Biol Chem (2006) 3.24
Mitochondrial Abeta: a potential focal point for neuronal metabolic dysfunction in Alzheimer's disease. FASEB J (2005) 2.91
Serum microRNA profiles serve as novel biomarkers for HBV infection and diagnosis of HBV-positive hepatocarcinoma. Cancer Res (2010) 2.85
Phosphorylation of FOXP3 controls regulatory T cell function and is inhibited by TNF-α in rheumatoid arthritis. Nat Med (2013) 2.85
A five-microRNA signature identified from genome-wide serum microRNA expression profiling serves as a fingerprint for gastric cancer diagnosis. Eur J Cancer (2010) 2.84
The cerebrospinal fluid provides a proliferative niche for neural progenitor cells. Neuron (2011) 2.83
Attention training in individuals with generalized social phobia: A randomized controlled trial. J Consult Clin Psychol (2009) 2.76
High-throughput isolation of immunoglobulin genes from single human B cells and expression as monoclonal antibodies. J Virol Methods (2009) 2.75
Antibody-dependent cellular cytotoxicity-mediating antibodies from an HIV-1 vaccine efficacy trial target multiple epitopes and preferentially use the VH1 gene family. J Virol (2012) 2.74
Vaccine-induced plasma IgA specific for the C1 region of the HIV-1 envelope blocks binding and effector function of IgG. Proc Natl Acad Sci U S A (2013) 2.69
T-bet represses T(H)17 differentiation by preventing Runx1-mediated activation of the gene encoding RORγt. Nat Immunol (2010) 2.68
Computational redesign of human butyrylcholinesterase for anticocaine medication. Proc Natl Acad Sci U S A (2005) 2.63
The membrane-anchored BOTRYTIS-INDUCED KINASE1 plays distinct roles in Arabidopsis resistance to necrotrophic and biotrophic pathogens. Plant Cell (2005) 2.57
Serum microRNA expression profile as a biomarker in the diagnosis and prognosis of pancreatic cancer. Clin Chem (2011) 2.42
The BOTRYTIS SUSCEPTIBLE1 gene encodes an R2R3MYB transcription factor protein that is required for biotic and abiotic stress responses in Arabidopsis. Plant Cell (2003) 2.39
Hypoxia and serum deprivation-induced apoptosis in mesenchymal stem cells. Stem Cells (2005) 2.37
Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor. Nat Commun (2012) 2.37
Expression profile of microRNAs in serum: a fingerprint for esophageal squamous cell carcinoma. Clin Chem (2010) 2.34
Syphilis among female sex workers in southwestern China: potential for HIV transmission. Sex Transm Dis (2006) 2.34
Phase diagram and electronic indication of high-temperature superconductivity at 65 K in single-layer FeSe films. Nat Mater (2013) 2.34
Most efficient cocaine hydrolase designed by virtual screening of transition states. J Am Chem Soc (2008) 2.33
A multifunctional Pasteurella multocida sialyltransferase: a powerful tool for the synthesis of sialoside libraries. J Am Chem Soc (2005) 2.22
A graphene platform for sensing biomolecules. Angew Chem Int Ed Engl (2009) 2.19
Recognizing falls from silhouettes. Conf Proc IEEE Eng Med Biol Soc (2006) 2.16
Pharmacological promotion of autophagy alleviates steatosis and injury in alcoholic and non-alcoholic fatty liver conditions in mice. J Hepatol (2013) 2.14
Hand, foot, and mouth disease in China: patterns of spread and transmissibility. Epidemiology (2011) 2.13
Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin. Nature (2008) 2.11
RAGE potentiates Abeta-induced perturbation of neuronal function in transgenic mice. EMBO J (2004) 2.08
Attractor landscape analysis reveals feedback loops in the p53 network that control the cellular response to DNA damage. Sci Signal (2012) 2.07
A novel Hsp90 inhibitor to disrupt Hsp90/Cdc37 complex against pancreatic cancer cells. Mol Cancer Ther (2008) 2.07
Role of IFN-gamma in induction of Foxp3 and conversion of CD4+ CD25- T cells to CD4+ Tregs. J Clin Invest (2006) 2.02
H3N2 influenza infection elicits more cross-reactive and less clonally expanded anti-hemagglutinin antibodies than influenza vaccination. PLoS One (2011) 2.02
Magnetoelectric switching of exchange bias. Phys Rev Lett (2005) 2.00
Isolation of a human anti-HIV gp41 membrane proximal region neutralizing antibody by antigen-specific single B cell sorting. PLoS One (2011) 1.99
Experimental demonstration of topological surface states protected by time-reversal symmetry. Phys Rev Lett (2009) 1.99
Initial antibodies binding to HIV-1 gp41 in acutely infected subjects are polyreactive and highly mutated. J Exp Med (2011) 1.97
Completely phased genome sequencing through chromosome sorting. Proc Natl Acad Sci U S A (2010) 1.96
Novel cross talk of Kruppel-like factor 4 and beta-catenin regulates normal intestinal homeostasis and tumor repression. Mol Cell Biol (2006) 1.96
Cutaneous immunosurveillance and regulation of inflammation by group 2 innate lymphoid cells. Nat Immunol (2013) 1.91
Amelioration of sepsis by inhibiting sialidase-mediated disruption of the CD24-SiglecG interaction. Nat Biotechnol (2011) 1.91
ABAD enhances Abeta-induced cell stress via mitochondrial dysfunction. FASEB J (2005) 1.89
Protein kinase C α is a central signaling node and therapeutic target for breast cancer stem cells. Cancer Cell (2013) 1.86
Adenomatous polyposis coli (APC) differentially regulates beta-catenin phosphorylation and ubiquitination in colon cancer cells. J Biol Chem (2006) 1.86
Two distinct broadly neutralizing antibody specificities of different clonal lineages in a single HIV-1-infected donor: implications for vaccine design. J Virol (2012) 1.86
Increased serum and urinary microRNAs in children with idiopathic nephrotic syndrome. Clin Chem (2013) 1.86
The tumor inhibitor and antiangiogenic agent withaferin A targets the intermediate filament protein vimentin. Chem Biol (2007) 1.84
Human decidual NK cells form immature activating synapses and are not cytotoxic. Proc Natl Acad Sci U S A (2005) 1.82
Klf4 interacts directly with Oct4 and Sox2 to promote reprogramming. Stem Cells (2009) 1.79
TNF-α contributes to up-regulation of Nav1.3 and Nav1.8 in DRG neurons following motor fiber injury. Pain (2010) 1.79
Kruppel-like factor 4 is acetylated by p300 and regulates gene transcription via modulation of histone acetylation. J Biol Chem (2007) 1.78
Zic3 is required for maintenance of pluripotency in embryonic stem cells. Mol Biol Cell (2007) 1.77
Highly efficient chemoenzymatic synthesis of naturally occurring and non-natural alpha-2,6-linked sialosides: a P. damsela alpha-2,6-sialyltransferase with extremely flexible donor-substrate specificity. Angew Chem Int Ed Engl (2006) 1.76
Gene set analysis of genome-wide association studies: methodological issues and perspectives. Genomics (2011) 1.76
Expression profiling and mutant analysis reveals complex regulatory networks involved in Arabidopsis response to Botrytis infection. Plant J (2006) 1.75
IL-17 is associated with poor prognosis and promotes angiogenesis via stimulating VEGF production of cancer cells in colorectal carcinoma. Biochem Biophys Res Commun (2011) 1.74
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
Diversity in specificity, abundance, and composition of anti-Neu5Gc antibodies in normal humans: potential implications for disease. Glycobiology (2008) 1.68
Identification of miRNAs that are associated with tumor metastasis in neuroblastoma. Cancer Biol Ther (2010) 1.65
Chemoenzymatic synthesis of CMP-sialic acid derivatives by a one-pot two-enzyme system: comparison of substrate flexibility of three microbial CMP-sialic acid synthetases. Bioorg Med Chem (2004) 1.63
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
Suppression of experimental autoimmune encephalomyelitis by selective blockade of encephalitogenic T-cell infiltration of the central nervous system. Nat Med (2003) 1.62
Autoantibody induction by DNA-containing immune complexes requires HMGB1 with the TLR2/microRNA-155 pathway. J Immunol (2013) 1.61
Early low-titer neutralizing antibodies impede HIV-1 replication and select for virus escape. PLoS Pathog (2012) 1.61
The use of hsa-miR-21, hsa-miR-181b and hsa-miR-106a as prognostic indicators of astrocytoma. Eur J Cancer (2010) 1.60
Transplanted hypothalamic neurons restore leptin signaling and ameliorate obesity in db/db mice. Science (2011) 1.60
Thermostable variants of cocaine esterase for long-time protection against cocaine toxicity. Mol Pharmacol (2008) 1.60
Self-Reported adherence to antiretroviral treatment among HIV-infected people in Central China. AIDS Patient Care STDS (2008) 1.59
Myosin IIA is required for cytolytic granule exocytosis in human NK cells. J Exp Med (2007) 1.59
Band structure engineering in (Bi(1-x)Sb(x))(2)Te(3) ternary topological insulators. Nat Commun (2011) 1.58
Serum microRNA profiling and breast cancer risk: the use of miR-484/191 as endogenous controls. Carcinogenesis (2012) 1.57
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
miR-137 targets Cdc42 expression, induces cell cycle G1 arrest and inhibits invasion in colorectal cancer cells. Int J Cancer (2011) 1.53
Activated expression of an Arabidopsis HD-START protein confers drought tolerance with improved root system and reduced stomatal density. Plant Cell (2008) 1.53
MDM2 antagonist can inhibit tumor growth in hepatocellular carcinoma with different types of p53 in vitro. J Gastroenterol Hepatol (2011) 1.53
microRNA 490-3P enhances the drug-resistance of human ovarian cancer cells. J Ovarian Res (2014) 1.50
Rational, modular adaptation of enzyme-free DNA circuits to multiple detection methods. Nucleic Acids Res (2011) 1.48
S-1-based therapy versus S-1 monotherapy in advanced gastric cancer: a meta-analysis. Tumour Biol (2014) 1.48
Role of microRNA in anticancer drug resistance. Int J Cancer (2010) 1.48
Design, preparation, and characterization of high-activity mutants of human butyrylcholinesterase specific for detoxification of cocaine. Mol Pharmacol (2010) 1.48
Argonaute 2 complexes selectively protect the circulating microRNAs in cell-secreted microvesicles. PLoS One (2012) 1.47
Formation of a WIP-, WASp-, actin-, and myosin IIA-containing multiprotein complex in activated NK cells and its alteration by KIR inhibitory signaling. J Cell Biol (2006) 1.47
Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers. J Am Chem Soc (2008) 1.45