Discovery of multiple hidden allosteric sites by combining Markov state models and experiments
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Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics SimulationsMolecular dynamics simulations: advances and applicationsSmall Molecule Targeting of Protein-Protein Interactions through Allosteric Modulation of DynamicsNMR Characterization of Information Flow and Allosteric Communities in the MAP Kinase p38γEmerging Computational Methods for the Rational Discovery of Allosteric Drugs.Targeting Non-Catalytic Cysteine Residues Through Structure-Guided Drug DiscoveryPredicting Protein Dynamics and Allostery Using Multi-Protein Atomic Distance Constraints.Conformational Sampling and Binding Site Assessment of Suppression of Tumorigenicity 2 EctodomainUnveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.Designing small molecules to target cryptic pockets yields both positive and negative allosteric modulators.Exposing a β-Lactamase "Twist": the Mechanistic Basis for the High Level of Ceftazidime Resistance in the C69F Variant of the Burkholderia pseudomallei PenI β-Lactamase.CryptoSite: Expanding the Druggable Proteome by Characterization and Prediction of Cryptic Binding Sites.Markov models of the apo-MDM2 lid region reveal diffuse yet two-state binding dynamics and receptor poses for computational docking.On the Integration of In Silico Drug Design Methods for Drug Repurposing.Combining experimental and simulation data of molecular processes via augmented Markov models.Exploiting computationally derived out-of-the-box protein conformations for drug design.Modelling proteins' hidden conformations to predict antibiotic resistance.A Genetically Encoded β-Lactamase Reporter for Ultrasensitive (129) Xe NMR in Mammalian Cells.Protein-peptide association kinetics beyond the seconds timescale from atomistic simulationsPrediction of New Stabilizing Mutations Based on Mechanistic Insights from Markov State Models.Girsanov reweighting for path ensembles and Markov state models.A novel allosteric site in casein kinase 2α discovered using combining bioinformatics and biochemistry methods.Accurately modeling nanosecond protein dynamics requires at least microseconds of simulation.Quantifying Allosteric Communication via Both Concerted Structural Changes and Conformational Disorder with CARDS.A chemical chaperone induces inhomogeneous conformational changes in flexible proteins.Structural and Mechanistic Basis for Extended-Spectrum Drug-Resistance Mutations in Altering the Specificity of TEM, CTX-M, and KPC β-lactamases.Exploring the structural origins of cryptic sites on proteins.Variational Identification of Markovian Transition StatesConstructing Markov State Models to elucidate the functional conformational changes of complex biomolecules
P2860
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P2860
Discovery of multiple hidden allosteric sites by combining Markov state models and experiments
description
2015 nî lūn-bûn
@nan
2015 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2015 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
name
Discovery of multiple hidden a ...... v state models and experiments
@ast
Discovery of multiple hidden a ...... v state models and experiments
@en
type
label
Discovery of multiple hidden a ...... v state models and experiments
@ast
Discovery of multiple hidden a ...... v state models and experiments
@en
prefLabel
Discovery of multiple hidden a ...... v state models and experiments
@ast
Discovery of multiple hidden a ...... v state models and experiments
@en
P2093
P2860
P356
P1476
Discovery of multiple hidden a ...... v state models and experiments
@en
P2093
Brendan C Maguire
Eric R Bolin
Gregory R Bowman
Susan Marqusee
P2860
P304
P356
10.1073/PNAS.1417811112
P407
P577
2015-02-17T00:00:00Z