Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models.
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Small Molecule Targeting of Protein-Protein Interactions through Allosteric Modulation of DynamicsEfficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein-Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide.Bridge helix bending promotes RNA polymerase II backtracking through a critical and conserved threonine residueLoop Electrostatics Asymmetry Modulates the Preexisting Conformational Equilibrium in ThrombinAnalytical methods for structural ensembles and dynamics of intrinsically disordered proteinsAn Acrobatic Substrate Metamorphosis Reveals a Requirement for Substrate Conformational Dynamics in Trypsin Proteolysis.Molecular dynamics simulations reveal ligand-controlled positioning of a peripheral protein complex in membranes.Intrinsic dynamics study identifies two amino acids of TIMP-1 critical for its LRP-1-mediated endocytosis in neurons.Exploring the Dynamics of Propeller Loops in Human Telomeric DNA Quadruplexes Using Atomistic Simulations.Kinetic dissection of the pre-existing conformational equilibrium in the trypsin fold.Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N.Conformational Heterogeneity in the Michaelis Complex of Lactate Dehydrogenase: An Analysis of Vibrational Spectroscopy Using Markov and Hidden Markov ModelsMultiensemble Markov models of molecular thermodynamics and kinetics.Bridging Microscopic and Macroscopic Mechanisms of p53-MDM2 Binding with Kinetic Network Models.Combining experimental and simulation data of molecular processes via augmented Markov models.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.Advanced molecular dynamics simulation methods for kinase drug discovery.Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations.Elucidation of the conformational dynamics of multi-body systems by construction of Markov state models.Binding Kinetics in Drug Discovery.Rate Constants and Mechanisms of Protein-Ligand Binding.Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information.Estimation and uncertainty of reversible Markov models.Modelling proteins' hidden conformations to predict antibiotic resistance.Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution.Adaptive simulations, towards interactive protein-ligand modeling.Evaluation of Ochratoxin Recognition by Peptides Using Explicit Solvent Molecular DynamicsHow wet should be the reaction coordinate for ligand unbinding?Protein-peptide association kinetics beyond the seconds timescale from atomistic simulationsMolecular Modeling and Simulation Tools in the Development of Peptide-Based Biosensors for Mycotoxin Detection: Example of Ochratoxin.Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time.Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling.Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems.Girsanov reweighting for path ensembles and Markov state models.Multiple Ligand Unbinding Pathways and Ligand-Induced Destabilization Revealed by WExplore.Solvent effects on ligand binding to a serine protease.SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding.Dynamics of the excised base release in thymine DNA glycosylase during DNA repair process.Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs.
P2860
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P2860
Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年学术文章
@wuu
2015年学术文章
@zh-cn
2015年学术文章
@zh-hans
2015年学术文章
@zh-my
2015年学术文章
@zh-sg
2015年學術文章
@yue
2015年學術文章
@zh
2015年學術文章
@zh-hant
name
Protein conformational plastic ...... simulations and Markov models.
@en
type
label
Protein conformational plastic ...... simulations and Markov models.
@en
prefLabel
Protein conformational plastic ...... simulations and Markov models.
@en
P2860
P356
P1476
Protein conformational plastic ...... simulations and Markov models.
@en
P2093
Nuria Plattner
P2860
P2888
P356
10.1038/NCOMMS8653
P407
P577
2015-07-02T00:00:00Z