Identification of small-molecule binding pockets in the soluble monomeric form of the Aβ42 peptide
出版年份 2013 全文链接
标题
Identification of small-molecule binding pockets in the soluble monomeric form of the Aβ42 peptide
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 3, Pages 035101
出版商
AIP Publishing
发表日期
2013-07-16
DOI
10.1063/1.4811831
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle
- (2013) Andrea Cavalli et al. JOURNAL OF CHEMICAL PHYSICS
- Mechanisms of small-molecule binding to intrinsically disordered proteins: Figure 1
- (2012) Rémi Cuchillo et al. BIOCHEMICAL SOCIETY TRANSACTIONS
- Flexible-meccano: a tool for the generation of explicit ensemble descriptions of intrinsically disordered proteins and their associated experimental observables
- (2012) V. Ozenne et al. BIOINFORMATICS
- Direct Observation of the Interconversion of Normal and Toxic Forms of α-Synuclein
- (2012) Nunilo Cremades et al. CELL
- Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer-Aided Drug Design
- (2012) William Sinko et al. Chemical Biology & Drug Design
- Fragment Based Drug Design: From Experimental to Computational Approaches
- (2012) A. Kumar et al. CURRENT MEDICINAL CHEMISTRY
- Z-Phe-Ala-diazomethylketone (PADK) Disrupts and Remodels Early Oligomer States of the Alzheimer Disease Aβ42 Protein
- (2012) Xueyun Zheng et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Thermodynamics of Fragment Binding
- (2012) György G. Ferenczy et al. Journal of Chemical Information and Modeling
- Blind prediction of host–guest binding affinities: a new SAMPL3 challenge
- (2012) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Protein–Ligand Binding Free Energies from Exhaustive Docking
- (2012) Enrico O. Purisima et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Using RosettaLigand for Small Molecule Docking into Comparative Models
- (2012) Kristian W. Kaufmann et al. PLoS One
- Protein flexibility in docking and surface mapping
- (2012) Katrina W. Lexa et al. QUARTERLY REVIEWS OF BIOPHYSICS
- Fragment library design considerations
- (2012) Susan M. Boyd et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Solid-State NMR Studies of Amyloid Fibril Structure
- (2011) Robert Tycko Annual Review of Physical Chemistry
- Homogeneous and Heterogeneous Tertiary Structure Ensembles of Amyloid-β Peptides
- (2011) K. Aurelia Ball et al. BIOCHEMISTRY
- Fragment-Based Drug Design: Computational and Experimental State of the Art
- (2011) Laurent Hoffer et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
- Unstructural biology coming of age
- (2011) Peter Tompa CURRENT OPINION IN STRUCTURAL BIOLOGY
- Disordered Binding of Small Molecules to Aβ(12–28)
- (2011) Marino Convertino et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- FRED Pose Prediction and Virtual Screening Accuracy
- (2011) Mark McGann Journal of Chemical Information and Modeling
- Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition
- (2011) Jeff Wereszczynski et al. QUARTERLY REVIEWS OF BIOPHYSICS
- Thermodynamics of Ligand Binding and Efficiency
- (2011) Charles H. Reynolds et al. ACS Medicinal Chemistry Letters
- Detergent-like Interaction of Congo Red with the Amyloid β Peptide
- (2010) Christofer Lendel et al. BIOCHEMISTRY
- Intrinsically disordered proteins are potential drug targets
- (2010) Steven J Metallo CURRENT OPINION IN CHEMICAL BIOLOGY
- Drugs for ‘protein clouds’: targeting intrinsically disordered transcription factors
- (2010) A Keith Dunker et al. CURRENT OPINION IN PHARMACOLOGY
- Structural biology in fragment-based drug design
- (2010) Christopher W Murray et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Low molecular weight oligomers of amyloid peptides display β-barrel conformations: A replica exchange molecular dynamics study in explicit solvent
- (2010) Alfonso De Simone et al. JOURNAL OF CHEMICAL PHYSICS
- Ligand Entropy in Gas-Phase, Upon Solvation and Protein Complexation. Fast Estimation with Quasi-Newton Hessian
- (2010) S. Wlodek et al. Journal of Chemical Theory and Computation
- Binding Energy Distribution Analysis Method (BEDAM) for Estimation of Protein−Ligand Binding Affinities
- (2010) Emilio Gallicchio et al. Journal of Chemical Theory and Computation
- Micelle-Like Architecture of the Monomer Ensemble of Alzheimer’s Amyloid-β Peptide in Aqueous Solution and Its Implications for Aβ Aggregation
- (2010) Andreas Vitalis et al. JOURNAL OF MOLECULAR BIOLOGY
- Atomic-Level Characterization of the Ensemble of the Aβ(1–42) Monomer in Water Using Unbiased Molecular Dynamics Simulations and Spectral Algorithms
- (2010) Nikolaos G. Sgourakis et al. JOURNAL OF MOLECULAR BIOLOGY
- NMR Reveals Two-Step Association of Congo Red to Amyloid β in Low-Molecular-Weight Aggregates
- (2010) Marie Ø. Pedersen et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Full Protein Flexibility Is Essential for Proper Hot-Spot Mapping
- (2010) Katrina W. Lexa et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Alzheimer's disease: strategies for disease modification
- (2010) Martin Citron NATURE REVIEWS DRUG DISCOVERY
- ANCHOR: web server for predicting protein binding regions in disordered proteins
- (2009) Z. Dosztanyi et al. BIOINFORMATICS
- Fragment-based identification of druggable ‘hot spots’ of proteins using Fourier domain correlation techniques
- (2009) Ryan Brenke et al. BIOINFORMATICS
- Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein−Ligand Docking Results
- (2009) Tim ten Brink et al. Journal of Chemical Information and Modeling
- Structures and Thermodynamics of Alzheimer’s Amyloid-β Aβ(16−35) Monomer and Dimer by Replica Exchange Molecular Dynamics Simulations: Implication for Full-Length Aβ Fibrillation
- (2009) Yassmine Chebaro et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Computations of Standard Binding Free Energies with Molecular Dynamics Simulations
- (2009) Yuqing Deng et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Optimized Molecular Dynamics Force Fields Applied to the Helix−Coil Transition of Polypeptides
- (2009) Robert B. Best et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distances
- (2009) Kai J. Kohlhoff et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Determination of the Free Energy Landscape of α-Synuclein Using Spin Label Nuclear Magnetic Resonance Measurements
- (2009) Jane R. Allison et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The rise of fragment-based drug discovery
- (2009) Christopher W. Murray et al. Nature Chemistry
- Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”
- (2009) David L. Mobley et al. STRUCTURE
- Amyloid β -Protein Assembly as a Therapeutic Target of Alzheimers Disease
- (2008) Ghiam Yamin et al. CURRENT PHARMACEUTICAL DESIGN
- Recent Developments in Fragment-Based Drug Discovery
- (2008) Miles Congreve et al. JOURNAL OF MEDICINAL CHEMISTRY
- Effects of Familial Alzheimer’s Disease Mutations on the Folding Nucleation of the Amyloid β-Protein
- (2008) Mary Griffin Krone et al. JOURNAL OF MOLECULAR BIOLOGY
- Effects of the Arctic (E22→G) Mutation on Amyloid β-Protein Folding: Discrete Molecular Dynamics Study
- (2008) A. R. Lam et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- EGCG redirects amyloidogenic polypeptides into unstructured, off-pathway oligomers
- (2008) Dagmar E Ehrnhoefer et al. NATURE STRUCTURAL & MOLECULAR BIOLOGY
- Inhibition of α-Synuclein Fibrillization by Dopamine Is Mediated by Interactions with Five C-Terminal Residues and with E83 in the NAC Region
- (2008) Fernando E. Herrera et al. PLoS One
- Adapting Proteostasis for Disease Intervention
- (2008) William E. Balch et al. SCIENCE
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