ArticlePloS one2013
Inference of structure ensembles of flexible biomolecules from sparse, averaged data.
Article in PloS one, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Minimum-Excess-Work Guidance: Score-Based Sampling with Experimental Data or Sparse Restraints.Journal of chemical theory and computation · 2026Article
- Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution.Nature communications · 2025Article
- BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations.Journal of chemical information and modeling · 2023Article
- Inference of Joint Conformational Distributions from Separately Acquired Experimental Measurements.The journal of physical chemistry letters · 2021Article
- Using Cross-Correlated Spin Relaxation to Characterize Backbone Dihedral Angle Distributions of Flexible Protein Segments.Chemphyschem : a European journal of chemical physics and physical chemistry · 2021Article
- Reconciling Simulations and Experiments With BICePs: A Review.Frontiers in molecular biosciences · 2021Review
- A novel high-dimensional NMR experiment for resolving protein backbone dihedral angle ambiguities.Journal of biomolecular NMR · 2020Article
- The Structural and Functional Diversity of Intrinsically Disordered Regions in Transmembrane Proteins.The Journal of membrane biology · 2019Review
- Integrative Approaches in Structural Biology: A More Complete Picture from the Combination of Individual Techniques.Biomolecules · 2019Review
- Hybrid Refinement of Heterogeneous Conformational Ensembles Using Spectroscopic Data.The journal of physical chemistry letters · 2019Article
- Model Selection Using BICePs: A Bayesian Approach for Force Field Validation and Parameterization.The journal of physical chemistry. B · 2018Article
- LinkingeLife · 2018Article
- A Combined NMR-Computational Study of the Interaction between Influenza Virus Hemagglutinin and Sialic Derivatives from Human and Avian Receptors on the Surface of Transfected Cells.International journal of molecular sciences · 2018Article
- An introduction to the maximum entropy approach and its application to inference problems in biology.Heliyon · 2018Review
- Combining experimental and simulation data of molecular processes via augmented Markov models.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- The Exact Nuclear Overhauser Enhancement: Recent Advances.Molecules (Basel, Switzerland) · 2017Review
- ENCORE: Software for Quantitative Ensemble Comparison.PLoS computational biology · 2015Article
- Time-averaged order parameter restraints in molecular dynamics simulations.Journal of biomolecular NMR · 2014Article
- Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.Proceedings of the National Academy of Sciences of the United States of America · 2014Article
- Bayesian energy landscape tilting: towards concordant models of molecular ensembles.Biophysical journal · 2014Article
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5 authors.
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Abstract
We present the theoretical foundations of a general principle to infer structure ensembles of flexible biomolecules from spatially and temporally averaged data obtained in biophysical experiments. The central idea is to compute the Kullback-Leibler optimal modification of a given prior distribution τ(x) with respect to the experimental data and its uncertainty. This principle generalizes the successful inferential structure determination method and recently proposed maximum entropy methods. Tractability of the protocol is demonstrated through the analysis of simulated nuclear magnetic resonance spectroscopy data of a small peptide.
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