On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method.
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsAccurate Determination of Conformational Transitions in Oligomeric Membrane Proteins.Structures of the Excited States of Phospholamban and Shifts in Their Populations upon PhosphorylationInvestigating the Role of Large-Scale Domain Dynamics in Protein-Protein InteractionsTowards a structural biology of the hydrophobic effect in protein foldingEnsemble-based interpretations of NMR structural data to describe protein internal dynamics.Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.Cyclophilin A catalyzes proline isomerization by an electrostatic handle mechanism.Structural refinement from restrained-ensemble simulations based on EPR/DEER data: application to T4 lysozyme.Inference of structure ensembles of flexible biomolecules from sparse, averaged dataMolecular dynamics simulation of configurational ensembles compatible with experimental FRET efficiency data through a restraint on instantaneous FRET efficiencies.Bayesian inference of protein ensembles from SAXS data.A critical assessment of methods to recover information from averaged data.Deriving Structural Information from Experimentally Measured Data on Biomolecules.Structural dynamics and conformational equilibria of SERCA regulatory proteins in membranes by solid-state NMR restrained simulations.How fast is your camera? Timescales for molecular motion and their role in restraining molecular dynamicsA simple and fast approach for predicting (1)H and (13)C chemical shifts: toward chemical shift-guided simulations of RNAA relationship between the transient structure in the monomeric state and the aggregation propensities of α-synuclein and β-synucleinCombining experiments and simulations using the maximum entropy principle.Application of the maximum entropy principle to determine ensembles of intrinsically disordered proteins from residual dipolar couplings.Topology, structures, and energy landscapes of human chromosomes.ENCORE: Software for Quantitative Ensemble Comparison.Simulating the distance distribution between spin-labels attached to proteinsCommunication: Improved ab initio molecular dynamics by minimally biasing with experimental data.Restrained-ensemble molecular dynamics simulations based on distance histograms from double electron-electron resonance spectroscopy.Structure of a low-population binding intermediate in protein-RNA recognition.Finding Our Way in the Dark Proteome.New opportunities for tensor-free calculations of residual dipolar couplings for the study of protein dynamics.Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsMetadynamic metainference: Convergence towards force field independent structural ensembles of a disordered peptide.Metadynamic metainference: Enhanced sampling of the metainference ensemble using metadynamics.Structure and dynamics of the integrin LFA-1 I-domain in the inactive state underlie its inside-out/outside-in signaling and allosteric mechanisms.Metainference: A Bayesian inference method for heterogeneous systems.Bayesian ensemble refinement by replica simulations and reweighting.Mapping transiently formed and sparsely populated conformations on a complex energy landscape.Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions.Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics.Structure of a low-population intermediate state in the release of an enzyme product.A method of determining RNA conformational ensembles using structure-based calculations of residual dipolar couplings.Force field development and simulations of intrinsically disordered proteins.
P2860
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P2860
On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method.
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
On the statistical equivalence ...... th the maximum entropy method.
@ast
On the statistical equivalence ...... th the maximum entropy method.
@en
type
label
On the statistical equivalence ...... th the maximum entropy method.
@ast
On the statistical equivalence ...... th the maximum entropy method.
@en
prefLabel
On the statistical equivalence ...... th the maximum entropy method.
@ast
On the statistical equivalence ...... th the maximum entropy method.
@en
P2860
P356
P1476
On the statistical equivalence ...... th the maximum entropy method.
@en
P2093
Benoît Roux
Jonathan Weare
P2860
P304
P356
10.1063/1.4792208
P407
P577
2013-02-01T00:00:00Z