All Stories

  1. New Latent Epitope Activation Mechanism
  2. A pilot clinical trial testing topical resiquimod and a xenopeptide as immune adjuvants for a melanoma vaccine targeting MART-1
  3. Peptide-Binding Groove Contraction Linked to the Lack of T Cell Response: Using Complex Structure and Energy To Identify Neoantigens
  4. How fast fast-folding proteins fold in silico
  5. On the use of the experimentally determined enzyme inhibition constant as a measure of absolute binding affinity
  6. Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins
  7. FF12MC: A revised AMBER forcefield and new protein simulation protocol
  8. Prime, Shock, and Kill: Priming CD4 T Cells from HIV Patients with a BCL-2 Antagonist before HIV Reactivation Reduces HIV Reservoir Size
  9. Physiological roles for butyrylcholinesterase: A BChE-ghrelin axis
  10. Low-mass molecular dynamics simulation for configurational sampling enhancement: More evidence and theoretical explanation
  11. Dimeric bis (heptyl)-Cognitin Blocks Alzheimer's β-Amyloid Neurotoxicity Via the Inhibition of Aβ Fibrils Formation and Disaggregation of Preformed Fibrils
  12. Parkin Regulates Mitosis and Genomic Stability through Cdc20/Cdh1
  13. Substantial Neuroprotective and Neurite Outgrowth-Promoting Activities by Bis(propyl)-cognitin via the Activation of Alpha7-nAChR, a Promising Anti-Alzheimer’s Dimer
  14. Protection against β-amyloid-induced synaptic and memory impairments via altering β-amyloid assembly by bis(heptyl)-cognitin
  15. Robust Neuritogenesis-Promoting Activity by Bis(heptyl)-Cognitin Through the Activation of alpha7-Nicotinic Acetylcholine Receptor/ERK Pathway
  16. Modulation of Mitochondrial Complex I Activity Averts Cognitive Decline in Multiple Animal Models of Familial Alzheimer's Disease
  17. At least 10% shorter C–H bonds in cryogenic protein crystal structures than in current AMBER forcefields
  18. Plasma butyrylcholinesterase regulates ghrelin to control aggression
  19. Use of 1–4 interaction scaling factors to control the conformational equilibrium between α-helix and β-strand
  20. Casp8p41 generated by HIV protease kills CD4 T cells through direct Bak activation
  21. Casp8p41 generated by HIV protease kills CD4 T cells through direct Bak activation
  22. Low-mass molecular dynamics simulation: A simple and generic technique to enhance configurational sampling
  23. Insect Acetylcholinesterase as a Target for Effective and Environmentally Safe Insecticides
  24. Common Pharmacophore of Structurally Distinct Small-Molecule Inhibitors of Intracellular Retrograde Trafficking of Ribosome Inactivating Proteins
  25. Evaluation of the BH3-only Protein Puma as a Direct Bak Activator
  26. Substantial Neuroprotection Against K+Deprivation-Induced Apoptosis in Primary Cerebellar Granule Neurons by Novel Dimer Bis(propyl)-Cognitin Via the Activation of VEGFR-2 Signaling Pathway
  27. Bis(propyl)-cognitin protects against glutamate-induced neuro-excitotoxicity via concurrent regulation of NO, MAPK/ERK and PI3-K/Akt/GSK3β pathways
  28. Novel Selective and Irreversible Mosquito Acetylcholinesterase Inhibitors for Controlling Malaria and Other Mosquito-Borne Diseases
  29. Regulation of error-prone translesion synthesis by Spartan/C1orf124
  30. Chemical Structure of Retro-2, a Compound That Protects Cells against Ribosome-Inactivating Proteins
  31. Activation of Transcription Factor MEF2D by Bis(3)-cognitin Protects Dopaminergic Neurons and Ameliorates Parkinsonian Motor Defects
  32. Novel and Viable Acetylcholinesterase Target Site for Developing Effective and Environmentally Safe Insecticides
  33. Cholinergic and non-cholinergic functions of two acetylcholinesterase genes revealed by gene-silencing in Tribolium castaneum
  34. Genome Organization, Phylogenies, Expression Patterns, and Three-Dimensional Protein Models of Two Acetylcholinesterase Genes from the Red Flour Beetle
  35. Bak Conformational Changes Induced by Ligand Binding: Insight into BH3 Domain Binding and Bak Homo-Oligomerization
  36. Transient binding of an activator BH3 domain to the Bak BH3-binding groove initiates Bak oligomerization
  37. Small-Molecule Inhibitor Leads of Ribosome-Inactivating Proteins Developed Using the Doorstop Approach
  38. Kinetic analysis of interactions between alkylene-linked bis-pyridiniumaldoximes and human acetylcholinesterases inhibited by various organophosphorus compounds
  39. Insect-specific irreversible inhibitors of acetylcholinesterase in pests including the bed bug, the eastern yellowjacket, German and American cockroaches, and the confused flour beetle
  40. ChemInform Abstract: Synthesis of Methoxy and Hydroxy Analogues of 1,2,3,4,4a,9a-Hexahydro-4a-fluorenamine: Rigid Phencyclidine Analogues as Probes of Phencyclidine Binding Site Topography.
  41. ChemInform Abstract: Synthesis of Partial Nonpeptidic Peptide Mimetics as Potential Neurotensin Agonists and Antagonists.
  42. ChemInform Abstract: Potent, Easily Synthesized Huperzine A-Tacrine Hybrid Acetylcholinesterase Inhibitors.
  43. ChemInform Abstract: Successful Virtual Screening of a Chemical Database for Farnesyltransferase Inhibitor Leads.
  44. Pathologically Activated Neuroprotection via Uncompetitive Blockade of N-Methyl-D-aspartate Receptors with Fast Off-rate by Novel Multifunctional Dimer Bis(propyl)-cognitin
  45. Small Molecules Showing Significant Protection of Mice against Botulinum Neurotoxin Serotype A
  46. Crystal structures of oxime-bound fenamiphos-acetylcholinesterases: Reactivation involving flipping of the His447 ring to form a reactive Glu334–His447–oxime triad
  47. One-Compound-Multi-Targets at Amyloid β Cascade Offered By Bis(7)-Cognitin, a Novel Anti-Alzheimer’s Dimer
  48. Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis-Based Computer-Aided Molecular Design
  49. Promising multifunctional anti-Alzheimer's dimer bis(7)-Cognitin acting as an activator of protein kinase C regulates activities of α-secretase and BACE-1 concurrently
  50. Selective and Irreversible Inhibitors of Mosquito Acetylcholinesterases for Controlling Malaria and Other Mosquito-Borne Diseases
  51. Mechanism of bis(7)-tacrine inhibition of GABA-activated current in cultured rat hippocampal neurons
  52. Structure of HI-6•Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design
  53. A selective small-molecule inhibitor of c-JunN-terminal kinase 1
  54. Configurational Entropy in Protein–Peptide Binding:
  55. Structure-based discovery of dengue virus protease inhibitors
  56. Novel anti-Alzheimer’s dimer bis(7)-Cognitin: Cellular and molecular mechanisms of neuroprotection through multiple targets
  57. Selective and sensitive determination of bis(7)-tacrine, a high erythrocyte binding acetylcholinesterase inhibitor, in rat plasma by high-performance liquid chromatography-tandem mass spectrometry
  58. Bis(7)-tacrine, a promising anti-Alzheimer's dimer, affords dose- and time-dependent neuroprotection against transient focal cerebral ischemia
  59. Preclinical characterization of intestinal absorption and metabolism of promising anti-Alzheimer's dimer bis(7)-tacrine
  60. Inhibition of NMDA-gated ion channels by bis(7)-tacrine: Whole-cell and single-channel studies
  61. Development of a Botulinum Neurotoxin animal inhalation model and evaluation of small molecule therapeutics for medical countermeasure
  62. The Impact of Structural Proteomics on Drug Design
  63. Bis(7)-tacrine prevents glutamate-induced excitotoxicity more potently than memantine by selectively inhibiting NMDA receptors
  64. Promising anti-Alzheimer’s dimer bis(7)-tacrine reduces β-amyloid generation by directly inhibiting BACE-1 activity
  65. Convenient synthesis of a library of discrete hydroxamic acids using the hydroxythiophenol (Marshall) resin
  66. The physicochemical properties and the in vivo AChE inhibition of two potential anti-Alzheimer agents, bis(12)-hupyridone and bis(7)-tacrine
  67. EUDOC on the IBM Blue Gene/L system: Accelerating the transfer of drug discoveries from laboratory to patient
  68. Normal-Mode-Analysis–Monitored Energy Minimization Procedure for Generating Small–Molecule Bound Conformations
  69. Preference of Small Molecules for Local Minimum Conformations when Binding to Proteins
  70. East Meets West in the Search for Alzheimers Therapeutics - Novel Dimeric Inhibitors from Tacrine and Huperzine A
  71. Novel dimeric bis(7)-tacrine proton-dependently inhibits NMDA-activated currents
  72. Development of a high performance liquid chromatography-tandem mass method for determination of bis(7)-tacrine, a promising anti-Alzheimer's dimer, in rat blood
  73. Computer-Aided Lead Optimization: Improved Small-Molecule Inhibitor of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A
  74. Mitochondrial Proteomic Analysis and Characterization of the Intracellular Mechanisms of Bis(7)-tacrine in Protecting against Glutamate-Induced Excitotoxicity in Primary Cultured Neurons
  75. Accurate Reproduction of 161 Small-Molecule Complex Crystal Structures using the EUDOC Program: Expanding the Use of EUDOC to Supramolecular Chemistry
  76. Novel Nerve-Agent Antidote Design Based on Crystallographic and Mass Spectrometric Analyses of Tabun-Conjugated Acetylcholinesterase in Complex with Antidotes
  77. Cryptic proteolytic activity of dihydrolipoamide dehydrogenase
  78. Synergistic Neuroprotection by Bis(7)-tacrine via Concurrent Blockade of N-Methyl-d-aspartate Receptors and Neuronal Nitric-Oxide Synthase
  79. Alkylene tether-length dependent γ-aminobutyric acid type A receptor competitive antagonism by tacrine dimers
  80. Inhibition of Mitochondrial Respiration as a Source of Adaphostin-induced Reactive Oxygen Species and Cytotoxicity
  81. Species marker for developing novel and safe pesticides
  82. Inhibition by bis(7)-tacrine of native delayed rectifier and KV1.2 encoded potassium channels
  83. In Silico Drug Discovery: Solving the “Target-rich and Lead-poor” Imbalance Using the Genome-to-drug-lead Paradigm
  84. Novel Acetylcholinesterase Target Site for Malaria Mosquito Control
  85. Critical role of the FERM domain in Pyk2 stimulated glioma cell migration
  86. Complexes of Alkylene-Linked Tacrine Dimers with Torpedo c alifornica Acetylcholinesterase:  Binding of Bis(5)-tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge
  87. Bis(7)-tacrine attenuates β amyloid-induced neuronal apoptosis by regulating L-type calcium channels
  88. Crystal structures of acetylcholinesterase in complex with HI-6, Ortho-7 and obidoxime: Structural basis for differences in the ability to reactivate tabun conjugates
  89. Bis-imidazoles as molecular probes for peripheral sites of the zinc endopeptidase of botulinum neurotoxin serotype A
  90. From Genome to Drug Lead: Identification of a Small-Molecule Inhibitor (I) of the SARS Virus.
  91. Neuroprotection via inhibition of nitric oxide synthase by bis(7)-tacrine
  92. From genome to drug lead: Identification of a small-molecule inhibitor of the SARS virus
  93. 3D model of a substrate-bound SARS chymotrypsin-like cysteine proteinase predicted by multiple molecular dynamics simulations: Catalytic efficiency regulated by substrate binding
  94. Pyrrole-Based Partial Peptidic Mimic of Neurotensin (8-13): Design and Synthesis (Experimental Section)
  95. Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A
  96. Poster reception---Optimizing EUDOC for the IBM eServer Blue Gene supercomputer
  97. Crystal Packing Mediates Enantioselective Ligand Recognition at the Peripheral Site of Acetylcholinesterase
  98. Novel Dimeric Acetylcholinesterase Inhibitor Bis(7)-tacrine, but Not Donepezil, Prevents Glutamate-induced Neuronal Apoptosis by Blocking N-Methyl-D-aspartate Receptors
  99. A Potent and Selective Tacrine Analog—Biomembrane Permeation and Physicochemical Characterization
  100. Proteomics shows Hsp70 does not bind peptide sequences indiscriminately in vivo
  101. Nonbonded bivalence approach to cell-permeable molecules that target DNA sequences
  102. Improved Loading and Cleavage Methods for Solid-Phase Synthesis Using Chlorotrityl Resins:  Synthesis and Testing of a Library of 144 Discrete Chemicals as Potential Farnesyltransferase Inhibitors
  103. ABCC9 mutations identified in human dilated cardiomyopathy disrupt catalytic KATP channel gating
  104. Three-dimensional model of a substrate-bound SARS chymotrypsin-like cysteine proteinase predicted by multiple molecular dynamics simulations: Catalytic efficiency regulated by substrate binding
  105. Cholinesterase Reactivation in Vivo with a Novel Bis-Oxime Optimized by Computer-Aided Design
  106. Differential binding of Sin3 interacting repressor domains to the PAH2 domain of Sin3A
  107. Rational Design of Alkylene-Linked Bis-Pyridiniumaldoximes as Improved Acetylcholinesterase Reactivators
  108. Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A:  Experimental Evidence for Species-Dependent Protein−Ligand Complementarity
  109. The antiangiogenic activity of cleaved high molecular weight kininogen is mediated through binding to endothelial cell tropomyosin
  110. Re-engineering Butyrylcholinesterase as a Cocaine Hydrolase
  111. Cocaine Metabolism Accelerated by a Re-Engineered Human Butyrylcholinesterase
  112. Schisandrin B Protects Against Tacrine- and Bis(7)-tacrine-Induced Hepatotoxicity and Enhances Cognitive Function in Mice
  113. Theoretical 3D Model of Histamine N-Methyltransferase: Insights into the Effects of a Genetic Polymorphism on Enzymatic Activity and Thermal Stability
  114. Rabbit indolethylamine N -methyltransferase three-dimensional structure prediction: a model approach to bridge sequence to function in pharmacogenomic studies
  115. Discovery of a new inhibitor lead of adenovirus proteinase: steps toward selective, irreversible inhibitors of cysteine proteinases
  116. Comparison of DFT, Møller–Plesset, and coupled cluster calculations of the proton dissociation energies of imidazole and N-methylacetamide in the presence of zinc(II)
  117. Successful molecular dynamics simulation of two zinc complexes bridged by a hydroxide in phosphotriesterase using the cationic dummy atom method
  118. EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases
  119. Predicted Michaelis-Menten Complexes of Cocaine-Butyrylcholinesterase: ENGINEERING EFFECTIVE BUTYRYLCHOLINESTERASE MUTANTS FOR COCAINE DETOXICATION
  120. Protonation States of the Chromophore of Denatured Green Fluorescent Proteins Predicted by ab Initio Calculations
  121. Bis(7)-tacrine, a promising anti-Alzheimer's agent, reduces hydrogen peroxide-induced injury in rat pheochromocytoma cells: comparison with tacrine
  122. A single amino acid of the human and rat neurotensin receptors (subtype 1) determining the pharmacological profile of a species-selective neurotensin agonist
  123. Corrigendum to 'Protection against ischemic injury in primary cultured mouse astrocytes by bis(7)-tacrine, a novel acetylcholinesterase inhibitor' [Neurosci. Lett. 288 (2000) 95–98]
  124. Protection against ischemic injury in primary cultured astrocytes of mouse cerebral cortex by bis(7)-tacrine, a novel anti-Alzheimer's agent
  125. Bis(7)-tacrine, a novel acetylcholinesterase inhibitor, reverses AF64A-induced deficits in navigational memory in rats
  126. Successful Virtual Screening of a Chemical Database for Farnesyltransferase Inhibitor Leads
  127. Dual-site binding of bivalent 4-aminopyridine- and 4-aminoquinoline-based AChE inhibitors: contribution of the hydrophobic alkylene tether to monomer and dimer affinities
  128. Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer Treatment
  129. Heterodimeric Tacrine-Based Acetylcholinesterase Inhibitors:  Investigating Ligand−Peripheral Site Interactions
  130. Potent, easily synthesized huperzine A-tacrine hybrid acetylcholinesterase inhibitors
  131. Atomic levers control pyranose ring conformations
  132. In vitro binding and CNS effects of novel neurotensin agonists that cross the blood–brain barrier
  133. Zinc′s Exclusive Tetrahedral Coordination Governed by Its Electronic Structure
  134. Computational and Experimental Studies of (2,2)-Bis(indol-1-yl-methyl)acetate Suggest the Importance of the Hydrophobic Effect in Aromatic Stacking Interactions
  135. Evaluation of short-tether Bis-THA AChE inhibitors. A further test of the dual binding site hypothesis
  136. Synthesis of (2S)-2-amino-3-(1H-4-indolyl)propanoic acid, a novel tryptophan analog for structural modification of bioactive peptides
  137. Supercomputing-based dimeric analog approach for drug optimization
  138. Structure of acetylcholinesterase complexed with the nootropic alkaloid, (–)-huperzine A
  139. Highly Potent, Selective, and Low Cost Bis-tetrahydroaminacrine Inhibitors of Acetylcholinesterase. STEPS TOWARD NOVEL DRUGS FOR TREATING ALZHEIMER'S DISEASE
  140. Proposed Ligand Binding Site of the Transmembrane Receptor for Neurotensin(8-13)
  141. Chimeric Rat/Human Neurotensin Receptors Localize a Region of the Receptor Sensitive to Binding of a Novel, Species-specific, Picomolar Affinity Peptide
  142. Applications of free energy derivatives to analog design
  143. Pharmacological and Biochemical Profiles of Unique Neurotensin 8-13 Analogs Exhibiting Species Selectivity, Stereoselectivity, and Superagonism
  144. Synthesis of partial nonpeptidic peptide mimetics as potential neurotensin agonists and antagonists
  145. Prediction of the binding sites of huperzine A in acetylcholinesterase by docking studies
  146. Prediction of the binding site of 1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine in acetylcholinesterase by docking studies with the SYSDOC program
  147. Rational design of novel neurotensin mimetics: Discovery of a pharmacologically unprecedented agent exhibiting concentration-dependent dual effects as antagonist and full agonist
  148. Synthesis, molecular modeling, 2-D NMR, and biological evaluation of ILV mimics as potential modulators of protein kinase C
  149. Topography of the huperzine A binding site in AChE: Ab initio docking of reversible inhibitors of AChE into the dynamic enzyme
  150. Synthesis and 2D NMR analysis of a cyclopropane containing analogue of huperzine A
  151. Synthesis and biological activity of 8a-phenyldecahydroquinolines as probes of PCP's binding conformation. A new PCP-like compound with increased in vivo potency
  152. Delineating the pharmacophoric elements of huperzine A: importance of the unsaturated three-carbon bridge to its AChE inhibitory activity
  153. Synthesis of methoxy and hydroxy analogs of 1,2,3,4,4a,9a-hexahydro-4a-fluorenamine: rigid phencyclidine analogs as probes of phencyclidine binding site topography
  154. A route to optically pure (-)-huperzine A; molecular modeling and in vitro pharmacology
  155. Synthesis and Chemical Resolution of a Novel Class of Rigid 1-(1-Phenylcyclohexyl)-iperidine(PCP) Analogues