Evidence map›Paper›PMID 42023509›Full record

ArticleJournal of chemical information and modeling2026

SuAVE-Scatter: A Module for Integrating Simulations and SAXS/SANS Analyses.

Daniel L Z Caetano, Anderson A do Espirito Santo, Diane Lima, Denys E S Santos, Thereza A Soares

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In one paragraph

Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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.

Daniel L Z CaetanoDepartment of Chemistry, FFCLRP, University of São Paulo, Ribeirão Preto 14040-901, Brazil.ORCID 0000-0002-0476-3115
Anderson A do Espirito SantoDepartment of Chemistry, FFCLRP, University of São Paulo, Ribeirão Preto 14040-901, Brazil.
Diane LimaDepartment of Chemistry, FFCLRP, University of São Paulo, Ribeirão Preto 14040-901, Brazil.ORCID 0000-0003-0808-8644
Denys E S SantosDepartment of Fundamental Chemistry, Federal University of Pernambuco, Recife 50740-560, Brazil.ORCID 0000-0002-1062-3602
Thereza A SoaresDepartment of Chemistry, FFCLRP, University of São Paulo, Ribeirão Preto 14040-901, Brazil.ORCID 0000-0002-5891-6906

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

We present two new functionalities implemented in the SuAVE software package for computing small-angle X-ray and neutron scattering (SAXS/SANS) profiles from molecular simulation data. The first routine applies the Debye scattering equation with OpenMP parallelization to calculate scattering intensities from atomic coordinates of a single structure or a trajectory file containing multiple structures. The second routine computes scattering intensities via a one-dimensional Fourier transform of atomic density profiles resolved along a user-defined axis, enabling the analysis of structured systems such as planar membranes. These approaches were validated against experimental small-angle scattering data for proteins and membranes, reproducing the data across a range of

Indexed as

Molecular Dynamics SimulationNeutron DiffractionScattering, Small AngleSoftwareX-Ray Diffraction

Identifiers

PMID42023509
PMCPMC13169381

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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.