ReviewPhysical chemistry chemical physics : PCCP2025
Combining simulations and experiments - a perspective on maximum entropy methods.
Review in Physical chemistry chemical physics : PCCP, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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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.
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.
Who cites it
3 citing papers in PubMed.
- Toward a unified framework for determining conformational ensembles of disordered proteins.Nature methods · 2026Review
- Evaluating the Impact of Phosphorylation on the Dynamics of the Tau Protein Proline-Rich Region.Journal of chemical theory and computation · 2026Article
- Umbrella Refinement of Ensembles-An Alternative View of Ensemble Optimization.Molecules (Basel, Switzerland) · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
To elucidate the connection between the structure and function of intrinsically disordered proteins (IDPs) a description of their conformational ensembles is crucial. These are typically characterized by an extremely large number of similarly low energy conformations, which can hardly be captured by either experimental or computational means only. Rather, the combination of data from both simulation studies and experimental research offers a way towards a more complete understanding of these proteins. Over the last decade, a number of methods have been developed to integrate experimental data and simulations into one model to describe the conformational diversity. While many of these methods have been successfully applied, they often remain black-boxes for the scientist applying them. In this work, we review maximum entropy methods to optimize conformational ensembles of proteins. From a didactical perspective, we aim to present the mathematical concepts and the optimization processes in a common framework, to increase the understanding of these methods.
Identifiers
What Socratic holds
Registered trials
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 Socratic graph.