Evidence map›Paper›PMID 41860410›Full record

ArticleCurrent protocols2026

Best Practices in Structural Ensemble Analysis: Avoiding Pitfalls, Interpreting Results, and Automating Workflows with EnsembleFlex.

Melanie Schneider, José Antonio Marquez, Andrew R Leach

Abstract read
In one paragraph

Article in Current protocols, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors.

Melanie SchneiderEuropean Molecular Biology Laboratory, EMBL-EBI, Wellcome Genome Campus, Hinxton, United Kingdom.ORCID https://orcid.org/0000-0002-7085-6731
José Antonio MarquezEuropean Molecular Biology Laboratory, EMBL Grenoble, France.
Andrew R LeachEuropean Molecular Biology Laboratory, EMBL-EBI, Wellcome Genome Campus, Hinxton, United Kingdom.

Funding

ARISE Fellowship - Marie Skłodowska-Curie 945405
6 · The paper itself

Abstract

Structural ensemble analysis is critical for understanding protein flexibility, function, and interactions. EnsembleFlex provides a streamlined framework for dual-scale (backbone-only and all-atom) flexibility analysis by integrating both data-driven and predictive approaches. This article outlines best practices for analyzing protein ensembles, with detailed guidance on avoiding common pitfalls, interpreting outputs from both backbone-only and all-atom assessments (including RMSD, RMSF, PCA, and UMAP plots), and automating workflows for reproducibility. The framework is designed to require minimal user adjustments, allowing researchers to adapt the protocol to various datasets and research objectives with ease. © 2026 The Author(s). Current Protocols published by Wiley Periodicals LLC. Basic Protocol: Best practices for structural ensemble analysis.

Indexed as

ProteinsSoftwareProtein ConformationReproducibility of ResultsWorkflowProteinsautomated workflowsPCAprotein flexibilityrigid‐core superpositionstructural ensemble analysis

Identifiers

PMID41860410
PMCPMC13004011

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.