Evidence map›Paper›PMID 39002142›Full record

ArticleJournal of chemical information and modeling2024

Accurately Modeling RNA Stem-Loops in an Implicit Solvent Environment.

Jason T Linzer, Ethan Aminov, Aalim S Abdullah, Colleen E Kirkup, Rebeca I Diaz Ventura, Vinay R Bijoor, Jiyun Jung, Sophie Huang, Chi Gee Tse, Emily Álvarez Toucet and 14 more

Abstract read
In one paragraph

Article in Journal of chemical information and modeling, 2024. 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. Article
  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

24 authors.

Jason T LinzerDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0008-2739-5432
Ethan AminovDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0003-2787-1869
Aalim S AbdullahDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Colleen E KirkupDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Rebeca I Diaz VenturaDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0006-0207-3053
Vinay R BijoorDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0009-5837-376X
Jiyun JungDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Sophie HuangDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0003-4838-9916
Chi Gee TseDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Emily Álvarez ToucetDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Hugo P OnghaiDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0006-7779-0380
Arghya P GhoshDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0000-0002-0780-9780
Alex C GrodzkiDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0007-7041-9041
Emilee R HainesDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Aditya S IyerDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Mark K KhalilDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0003-4380-229X
Alexander P LeongDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0005-2693-7496
Michael A NeuhausDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Joseph ParkDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Asir ShahidDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0009-6232-387X
Matthew XieDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0002-8874-2959
Jan M ZiembickiDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0009-0009-1569-0343
Carlos SimmerlingDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0000-0002-7252-4730
Maria C NaganDepartment of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.ORCID 0000-0003-2678-6825

Funding

New Solvent Models, Sampling Methods and Maintenance of Amber SoftwareR01GM107104 · NIGMS · STATE UNIVERSITY NEW YORK STONY BROOK · PI SIMMERLING, CARLOS · 2013 to 2020
$2.4M
NIGMS NIH HHS R01 GM107104
6 · The paper itself

Abstract

Ribonucleic acid (RNA) molecules can adopt a variety of secondary and tertiary structures in solution, with stem-loops being one of the more common motifs. Here, we present a systematic analysis of 15 RNA stem-loop sequences simulated with molecular dynamics simulations in an implicit solvent environment. Analysis of RNA cluster ensembles showed that the stem-loop structures can generally adopt the A-form RNA in the stem region. Loop structures are more sensitive, and experimental structures could only be reproduced with modification of CH···O interactions in the force field, combined with an implicit solvent nonpolar correction to better model base stacking interactions. Accurately modeling RNA with current atomistic physics-based models remains challenging, but the RNA systems studied herein may provide a useful benchmark set for testing other RNA modeling methods in the future.

Indexed as

Molecular Dynamics SimulationNucleic Acid ConformationRNASolventsRNASolvents

Identifiers

PMID39002142
PMCPMC11584990

What OpenQuestion holds

Textmetadata
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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.