ENCORE: Software for Quantitative Ensemble Comparison.

scientific article published on 27 October 2015

ENCORE: Software for Quantitative Ensemble Comparison. is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/ploscb/TibertiPBBL15
P356DOI10.1371/JOURNAL.PCBI.1004415
P8608Fatcat IDrelease_7d4cbwznurb6xpqiriv6ntwd7q
P10897ORKG IDR168591
P932PMC publication ID4624683
P698PubMed publication ID26505632
P5875ResearchGate publication ID283294713

P50authorTone BengtsenQ86565061
Elena PapaleoQ37378300
Wouter BoomsmaQ41047212
Kresten Lindorff-LarsenQ41047229
P2093author name stringMatteo Tiberti
P2860cites workSurprisal Metrics for Quantifying Perturbed Conformational Dynamics in Markov State Models.Q50910954
Let's get honest about sampling.Q51604998
Convergence of sampling in protein simulations.Q52044232
Relative entropy: free energy associated with equilibrium fluctuations and nonequilibrium deviations.Q52065435
Cython: The Best of Both WorldsQ56532721
Exploration of disorder in protein structures by X-ray restrained molecular dynamicsQ57000538
Molecular dynamics of native protein. II. Analysis and nature of motionQ72709889
Efficient RMSD measures for the comparison of two molecular ensembles. Root-mean-square deviationQ78627277
Is one solution good enough?Q82735304
Will molecular dynamics simulations of proteins ever reach equilibrium?Q84187583
Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principleQ86365791
Combining experiments and simulations using the maximum entropy principleQ35105556
E pluribus unum, no more: from one crystal, many conformationsQ35223123
Tree preserving embeddingQ35346205
Comparing Conformational Ensembles Using the Kullback-Leibler Divergence ExpansionQ36513824
On the statistical equivalence of restrained-ensemble simulations with the maximum entropy methodQ36688310
Comprehensive macromolecular conformations mapped by quantitative SAXS analysesQ37057443
Bayesian energy landscape tilting: towards concordant models of molecular ensemblesQ38725972
Predicting the Thermodynamics and Kinetics of Helix Formation in a Cyclic Peptide Model.Q40304542
The consistency of large concerted motions in proteins in molecular dynamics simulationsQ41952660
Similarity measures for protein ensemblesQ43211258
Phosphorylation drives a dynamic switch in serine/arginine-rich proteinsQ43415714
On the Use of Experimental Observations to Bias Simulated EnsemblesQ44810418
Fast large-scale clustering of protein structures using Gauss integralsQ48020936
Markov state models of biomolecular conformational dynamicsQ26827934
The MUMO (minimal under-restraining minimal over-restraining) method for the determination of native state ensembles of proteinsQ27643551
Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solutionQ27650851
Weak Long-Range Correlated Motions in a Surface Patch of Ubiquitin Involved in Molecular RecognitionQ27668139
Determination of structural fluctuations of proteins from structure-based calculations of residual dipolar couplingsQ27681360
Improved Cross Validation of a Static Ubiquitin Structure Derived from High Precision Residual Dipolar Couplings Measured in a Drug-Based Liquid Crystalline PhaseQ27681903
Systematic validation of protein force fields against experimental dataQ28731830
Atomic-level characterization of the structural dynamics of proteinsQ29616380
Sensitivity and selectivity in protein structure comparisonQ30312119
Simultaneous determination of protein structure and dynamics.Q30349988
Protein folding and the organization of the protein topology universe.Q30349994
Mixture models for protein structure ensembles.Q30371004
Comparing molecular dynamics force fields in the essential subspace.Q30373070
Inference of structure ensembles of flexible biomolecules from sparse, averaged dataQ30697040
Fast mapping of global protein folding states by multivariate NMR: a GPS for proteinsQ30981802
Clustering by passing messages between data pointsQ31091773
Measuring similarity between dynamic ensembles of biomoleculesQ33699020
MDAnalysis: a toolkit for the analysis of molecular dynamics simulationsQ33875319
How fast-folding proteins foldQ34228223
A self-organizing principle for learning nonlinear manifoldsQ34414635
Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reductionQ34772955
Relation between native ensembles and experimental structures of proteinsQ34984169
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue10
P921main subjectsoftwareQ7397
P304page(s)e1004415
P577publication date2015-10-27
P1433published inPLOS Computational BiologyQ2635829
P1476titleENCORE: Software for Quantitative Ensemble Comparison
P478volume11

Reverse relations

cites work (P2860)
Q30398537A comparative study of cold- and warm-adapted Endonucleases A using sequence analyses and molecular dynamics simulations
Q93016102Barnaba: software for analysis of nucleic acid structures and trajectories
Q38954980Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Q89484077Conformational ensemble comparison for small molecules in drug discovery
Q38429535Ensemblator v3: Robust atom-level comparative analyses and classification of protein structure ensembles
Q38619920Exploring the potential of a structural alphabet-based tool for mining multiple target conformations and target flexibility insight.
Q58740883HUWE1 E3 ligase promotes PINK1/PARKIN-independent mitophagy by regulating AMBRA1 activation via IKKα
Q58045231Molecular dynamics ensemble refinement of the heterogeneous native state of NCBD using chemical shifts and NOEs
Q30397163Principles of protein structural ensemble determination
Q93377682Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories
Q30396819The Mutational Landscape of the Oncogenic MZF1 SCAN Domain in Cancer.
Q64058332Use of Computational Biochemistry for Elucidating Molecular Mechanisms of Nitric Oxide Synthase

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