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G‐Protein‐Coupled Receptor–Membrane Interactions Depend on the Receptor Activation State
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GPCR6A Is a Molecular Target for the Natural Products Gallate and EGCG in Green Tea
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Synthesis and biological effects of a new series of 2-amino-3-benzoylthiophenes as allosteric enhancers of A1-adenosine receptor
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Structure-based drug design: the discovery of novel nonpeptide orally active inhibitors of human renin
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CHARMM additive and polarizable force fields for biophysics and computer-aided drug design
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3- and 6-Substituted 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridines as A1 adenosine receptor allosteric modulators and antagonists
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Ensemble-based docking: From hit discovery to metabolism and toxicity predictions
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The synthesis and biological evaluation of 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophenes as allosteric modulators of the A1 adenosine receptor
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Ensemble Docking in Drug Discovery
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May 2018 |
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Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity
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Allosteric modulation of A1-adenosine receptor: a review
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TRR469, a potent A1 adenosine receptor allosteric modulator, exhibits anti-nociceptive properties in acute and neuropathic pain models in mice
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Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor
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Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex
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Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
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Gaussian Accelerated Molecular Dynamics in NAMD
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Identification and Structure–Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli
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Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?
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Mechanistic Insights into Specific G Protein Interactions with Adenosine Receptors
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Computational Drug Design Accommodating Receptor Flexibility: The Relaxed Complex Scheme
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Improved Scoring of Ligand−Protein Interactions Using OWFEG Free Energy Grids
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2-Amino-3-aroyl-4,5-alkylthiophenes: Agonist Allosteric Enhancers at Human A 1 Adenosine Receptors
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2-Amino-3-benzoylthiophene Allosteric Enhancers of A 1 Adenosine Agonist Binding: New 3, 4-, and 5-Modifications
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Discovery of a Novel Binding Trench in HIV Integrase
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Synthesis and Characterization of Novel 2-Amino-3-benzoylthiophene Derivatives as Biased Allosteric Agonists and Modulators of the Adenosine A 1 Receptor
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Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
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Synthesis and Biological Evaluation of Novel Allosteric Enhancers of the A 1 Adenosine Receptor Based on 2-Amino-3-(4′-Chlorobenzoyl)-4-Substituted-5-Arylethynyl Thiophene
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Allosteric Modulators of the Adenosine A 1 Receptor: Synthesis and Pharmacological Evaluation of 4-Substituted 2-Amino-3-benzoylthiophenes
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Computational protein–ligand docking and virtual drug screening with the AutoDock suite
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G protein-coupled receptors: novel targets for drug discovery in cancer
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Structural Basis for Binding of Allosteric Drug Leads in the Adenosine A1 Receptor
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Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
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Sampling of slow diffusive conformational transitions with accelerated molecular dynamics
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A statistical analysis of the precision of reweighting-based simulations
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Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei
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Accelerated structure-based design of chemically diverse allosteric modulators of a muscarinic G protein-coupled receptor
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Allosteric interactions at adenosine A 1 and A 3 receptors: new insights into the role of small molecules and receptor dimerization : Allosterism at adenosine A
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Ensemble docking to difficult targets in early-stage drug discovery: Methodology and application to fibroblast growth factor 23
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Allosteric modulation of adenosine A1 receptor coupling to G-proteins in brain
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Allosteric Adenosine Receptor Modulation Reduces Hypersensitivity Following Peripheral Inflammation by a Central Mechanism
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Extracellular Loop 2 of the Adenosine A 1 Receptor Has a Key Role in Orthosteric Ligand Affinity and Agonist Efficacy
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Role of the Second Extracellular Loop of the Adenosine A 1 Receptor on Allosteric Modulator Binding, Signaling, and Cooperativity
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Allosteric Enhancers of A 1 Adenosine Receptors Increase Receptor-G Protein Coupling and Counteract Guanine Nucleotide Effects on Agonist Binding
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AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility
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The quinic acid derivative KZ-41 prevents glucose-induced caspase-3 activation in retinal endothelial cells through an IGF-1 receptor dependent mechanism
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Flexible receptor docking for drug discovery
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