Mapping the druggable allosteric space of G-protein coupled receptors: a fragment-based molecular dynamics approach.
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Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe MoleculesRevealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics SimulationsExploring the role of receptor flexibility in structure-based drug discoveryEndogenous vs Exogenous Allosteric Modulators in GPCRs: A dispute for shuttling CB1 among different membrane microenvironments.Computational study on the different ligands induced conformation change of β2 adrenergic receptor-Gs protein complexExpanding the druggable space of the LSD1/CoREST epigenetic target: new potential binding regions for drug-like molecules, peptides, protein partners, and chromatinEmerging Computational Methods for the Rational Discovery of Allosteric Drugs.Molecular dynamics simulations: from structure function relationships to drug discovery.Exploration of the conformational landscape in pregnane X receptor reveals a new binding pocketComparison of dynamics of extracellular accesses to the β(1) and β(2) adrenoceptors binding sites uncovers the potential of kinetic basis of antagonist selectivity.An allosteric signaling pathway of human 3-phosphoglycerate kinase from force distribution analysisMapping of allosteric druggable sites in activation-associated conformers of the M2 muscarinic receptorDifferences in allosteric communication pipelines in the inactive and active states of a GPCR.Molecular dynamics simulations and drug discoveryPredictive power of molecular dynamics receptor structures in virtual screening.Identification of a novel selective serotonin reuptake inhibitor by coupling monoamine transporter-based virtual screening and rational molecular hybridizationMolecular recognition in the case of flexible targets.Structure-based model of allostery predicts coupling between distant sitesDrug repurposing to target Ebola virus replication and virulence using structural systems pharmacology.Computational Advances for the Development of Allosteric Modulators and Bitopic Ligands in G Protein-Coupled ReceptorsIntracellular Loop 2 Peptides of the Human 5HT1a Receptor are Differential Activators of Gi.Bioinformatics and variability in drug response: a protein structural perspective.Conformationally selective RNA aptamers allosterically modulate the β2-adrenoceptor.Allosteric "beta-blocker" isolated from a DNA-encoded small molecule libraryThe FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins.Multi-Scale Continuum Modeling of Biological Processes: From Molecular Electro-Diffusion to Sub-Cellular Signaling TransductionCloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways.Signaling within Allosteric Machines: Signal Transmission Pathways Inside G Protein-Coupled Receptors.Discovery of Novel Allosteric Eg5 Inhibitors Through Structure-Based Virtual Screening.Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors.Identification of small-molecule binding pockets in the soluble monomeric form of the Aβ42 peptide.Identification of the binding site of an allosteric ligand using STD-NMR, docking, and CORCEMA-ST calculationsForce distribution reveals signal transduction in E. coli Hsp90.Molecular modeling of the M3 acetylcholine muscarinic receptor and its binding site.Mapping the allosteric sites of the A2A adenosine receptor.Opportunities and Challenges in the Discovery of Allosteric Modulators of GPCRs.
P2860
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P2860
Mapping the druggable allosteric space of G-protein coupled receptors: a fragment-based molecular dynamics approach.
description
2010 nî lūn-bûn
@nan
2010 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Mapping the druggable alloster ...... d molecular dynamics approach.
@ast
Mapping the druggable alloster ...... d molecular dynamics approach.
@en
Mapping the druggable alloster ...... d molecular dynamics approach.
@nl
type
label
Mapping the druggable alloster ...... d molecular dynamics approach.
@ast
Mapping the druggable alloster ...... d molecular dynamics approach.
@en
Mapping the druggable alloster ...... d molecular dynamics approach.
@nl
prefLabel
Mapping the druggable alloster ...... d molecular dynamics approach.
@ast
Mapping the druggable alloster ...... d molecular dynamics approach.
@en
Mapping the druggable alloster ...... d molecular dynamics approach.
@nl
P2860
P1476
Mapping the druggable alloster ...... d molecular dynamics approach.
@en
P2093
Anthony Ivetac
P2860
P304
P356
10.1111/J.1747-0285.2010.01012.X
P577
2010-07-05T00:00:00Z