Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsAnalytical methods for structural ensembles and dynamics of intrinsically disordered proteinsCapturing a Dynamic Chaperone-Substrate Interaction Using NMR-Informed Molecular ModelingEquilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.On the role of residue phosphorylation in 14-3-3 partners: AANAT as a case study.Josephin Domain Structural Conformations Explored by Metadynamics in Essential Coordinates.All-Atom Structural Models of the Transmembrane Domains of Insulin and Type 1 Insulin-Like Growth Factor ReceptorsAmyloid β Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies.A simple and fast approach for predicting (1)H and (13)C chemical shifts: toward chemical shift-guided simulations of RNAAccelerated molecular dynamics simulations of protein folding.A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels.The second round of Critical Assessment of Automated Structure Determination of Proteins by NMR: CASD-NMR-2013.The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments.Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar CouplingsModulating RNA Alignment Using Directional Dynamic Kinks: Application in Determining an Atomic-Resolution Ensemble for a Hairpin using NMR Residual Dipolar Couplings.Advances in the determination of nucleic acid conformational ensemblesSpectral gap optimization of order parameters for sampling complex molecular systemsConserved methionine dictates substrate preference in Nramp-family divalent metal transporters.Amplitudes and time scales of picosecond-to-microsecond motion in proteins studied by solid-state NMR: a critical evaluation of experimental approaches and application to crystalline ubiquitin.Thermodynamic and kinetic stability of the Josephin Domain closed arrangement: evidences from replica exchange molecular dynamicsCollective variable approaches for single molecule flexible fitting and enhanced sampling.Physicochemical bases for protein folding, dynamics, and protein-ligand binding.Information flow and protein dynamics: the interplay between nuclear magnetic resonance spectroscopy and molecular dynamics simulations.Equilibrium Ensembles for Insulin Folding from Bias-Exchange Metadynamics.Insulin mimetic peptide S371 folds into a helical structure.Unfolding thermodynamics of cysteine-rich proteins and molecular thermal-adaptation of marine ciliates.Observation of α-Helical Hydrogen-Bond Cooperativity in an Intact Protein.Reply to Jensen and Blackledge: Dual quantifications of intrinsically disordered proteins by NMR ensembles and molecular dynamics simulations.Free energy landscape of siRNA-polycation complexation: Elucidating the effect of molecular geometry, polymer flexibility, and charge neutralization.Patterns of coevolving amino acids unveil structural and dynamical domains.Accelerating physical simulations of proteins by leveraging external knowledge.Destabilizing the AXH Tetramer by Mutations: Mechanisms and Potential Antiaggregation Strategies.Exploring the mechanochemical cycle of dynein motor proteins: structural evidence of crucial intermediates.Bias-Exchange Metadynamics Simulation of Membrane Permeation of 20 Amino Acids.Role of conformational dynamics in the evolution of novel enzyme function.Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
P2860
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P2860
Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
@en
type
label
Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
@en
prefLabel
Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
@en
P2860
P50
P356
P1476
Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics
@en
P2093
Daniele Granata
P2860
P304
P356
10.1073/PNAS.1218350110
P407
P577
2013-04-09T00:00:00Z