Evidence map›Paper›PMID 41000199›Full record

ArticleChemical & biomedical imaging2025

Molecular-Level Insights into the NMR Relaxivity of Gadobutrol Using Quantum and Classical Molecular Simulations.

Thiago J Pinheiro Dos Santos, Carla C Fraenza, Giselle de Araujo Lima E Souza, Emilia Pelegano-Titmuss, Dilipkumar N Asthagiri, Steven G Greenbaum, Walter G Chapman, Philip M Singer

Abstract read
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In one paragraph

Article in Chemical & biomedical imaging, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing 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

2 citing papers in PubMed.

  1. Review
  2. 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

8 authors.

Thiago J Pinheiro Dos SantosDepartment of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, United States.
Carla C FraenzaDepartment of Physics & Astronomy, Hunter College of the City University of New York, New York, New York 10065, United States.
Giselle de Araujo Lima E SouzaDepartment of Physics & Astronomy, Hunter College of the City University of New York, New York, New York 10065, United States.
Emilia Pelegano-TitmussDepartment of Physics & Astronomy, Hunter College of the City University of New York, New York, New York 10065, United States.
Dilipkumar N AsthagiriOak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.ORCID https://orcid.org/0000-0001-5869-0807
Steven G GreenbaumDepartment of Physics & Astronomy, Hunter College of the City University of New York, New York, New York 10065, United States.ORCID https://orcid.org/0000-0001-5497-5274
Walter G ChapmanDepartment of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, United States.ORCID https://orcid.org/0000-0002-8789-9041
Philip M SingerDepartment of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, United States.ORCID https://orcid.org/0000-0003-0061-112X

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

MRI is an indispensable diagnostic tool in modern medicine; however, understanding the molecular-level processes governing NMR relaxation of water in the presence of MRI contrast agents remains a challenge, hindering the molecular-guided development of more effective contrast agents. By using quantum-based polarizable force fields, the first-of-its-kind molecular dynamics (MD) simulations of Gadobutrol are reported where the

Indexed as

GadobutrolMolecular Dynamics SimulationsMRI contrast agentsNMR dispersion

Identifiers

PMID41000199
PMCPMC12458004

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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.