Evidence map›Paper›PMID 24187427›Full record

ArticleChemical physics2013

Deducing conformational variability of intrinsically disordered proteins from infrared spectroscopy with Bayesian statistics.

Anurag Sethi, Divina Anunciado, Jianhui Tian, Dung M Vu, S Gnanakaran

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Chemical physics, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.

0numbers the graph read from it
0cells of the map it votes in
10citing 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

10 citing papers in PubMed.

  1. Article
  2. Article
  3. Review
  4. Article
  5. Review
  6. Article
  7. Review
  8. Article
  9. Article
  10. Review
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

5 authors.

Anurag SethiTheoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, NM, USA ; Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM, USA.
Divina Anunciado
Jianhui Tian
Dung M Vu
S Gnanakaran

Funding

Receptor Aggregation and Its EffectsR37GM035556 · NIGMS · UNIVERSITY OF CALIF-LOS ALAMOS NAT LAB · PI GOLDSTEIN, BYRON B · 2003 to 2012
$6.4M
NIGMS NIH HHS R37 GM035556
6 · The paper itself

Abstract

As it remains practically impossible to generate ergodic ensembles for large intrinsically disordered proteins (IDP) with molecular dynamics (MD) simulations, it becomes critical to compare spectroscopic characteristics of the theoretically generated ensembles to corresponding measurements. We develop a Bayesian framework to infer the ensemble properties of an IDP using a combination of conformations generated by MD simulations and its measured infrared spectrum. We performed 100 different MD simulations totaling more than 10 µs to characterize the conformational ensemble of αsynuclein, a prototypical IDP, in water. These conformations are clustered based on solvent accessibility and helical content. We compute the amide-I band for these clusters and predict the thermodynamic weights of each cluster given the measured amide-I band. Bayesian analysis produces a reproducible and non-redundant set of thermodynamic weights for each cluster, which can then be used to calculate the ensemble properties. In a rigorous validation, these weights reproduce measured chemical shifts.

Indexed as

Bayesian analysisConformational ensemblesFourier transform-infrared spectrumIntrinsically disordered proteins

Identifiers

PMID24187427
PMCPMC3810979

What OpenQuestion holds

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Registered trials

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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.