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RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints

SUMMARY: Structure determination is a key step in the functional characterization of many non-coding RNA molecules. High-resolution RNA 3D structure determination efforts, however, are not keeping up with the pace of discovery of new non-coding RNA sequences. This increases the importance of computa...

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Detalles Bibliográficos
Autores principales: Chojnowski, Grzegorz, Zaborowski, Rafał, Magnus, Marcin, Mukherjee, Sunandan, Bujnicki, Janusz M
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10474949/
https://www.ncbi.nlm.nih.gov/pubmed/37647627
http://dx.doi.org/10.1093/bioinformatics/btad527
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author Chojnowski, Grzegorz
Zaborowski, Rafał
Magnus, Marcin
Mukherjee, Sunandan
Bujnicki, Janusz M
author_facet Chojnowski, Grzegorz
Zaborowski, Rafał
Magnus, Marcin
Mukherjee, Sunandan
Bujnicki, Janusz M
author_sort Chojnowski, Grzegorz
collection PubMed
description SUMMARY: Structure determination is a key step in the functional characterization of many non-coding RNA molecules. High-resolution RNA 3D structure determination efforts, however, are not keeping up with the pace of discovery of new non-coding RNA sequences. This increases the importance of computational approaches and low-resolution experimental data, such as from the small-angle X-ray scattering experiments. We present RNA Masonry, a computer program and a web service for a fully automated modeling of RNA 3D structures. It assemblies RNA fragments into geometrically plausible models that meet user-provided secondary structure constraints, restraints on tertiary contacts, and small-angle X-ray scattering data. We illustrate the method description with detailed benchmarks and its application to structural studies of viral RNAs with SAXS restraints. AVAILABILITY AND IMPLEMENTATION: The program web server is available at http://iimcb.genesilico.pl/rnamasonry. The source code is available at https://gitlab.com/gchojnowski/rnamasonry.
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spelling pubmed-104749492023-09-03 RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints Chojnowski, Grzegorz Zaborowski, Rafał Magnus, Marcin Mukherjee, Sunandan Bujnicki, Janusz M Bioinformatics Applications Note SUMMARY: Structure determination is a key step in the functional characterization of many non-coding RNA molecules. High-resolution RNA 3D structure determination efforts, however, are not keeping up with the pace of discovery of new non-coding RNA sequences. This increases the importance of computational approaches and low-resolution experimental data, such as from the small-angle X-ray scattering experiments. We present RNA Masonry, a computer program and a web service for a fully automated modeling of RNA 3D structures. It assemblies RNA fragments into geometrically plausible models that meet user-provided secondary structure constraints, restraints on tertiary contacts, and small-angle X-ray scattering data. We illustrate the method description with detailed benchmarks and its application to structural studies of viral RNAs with SAXS restraints. AVAILABILITY AND IMPLEMENTATION: The program web server is available at http://iimcb.genesilico.pl/rnamasonry. The source code is available at https://gitlab.com/gchojnowski/rnamasonry. Oxford University Press 2023-08-30 /pmc/articles/PMC10474949/ /pubmed/37647627 http://dx.doi.org/10.1093/bioinformatics/btad527 Text en © The Author(s) 2023. Published by Oxford University Press. https://creativecommons.org/licenses/by/4.0/This is an Open Access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Applications Note
Chojnowski, Grzegorz
Zaborowski, Rafał
Magnus, Marcin
Mukherjee, Sunandan
Bujnicki, Janusz M
RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints
title RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints
title_full RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints
title_fullStr RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints
title_full_unstemmed RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints
title_short RNA 3D structure modeling by fragment assembly with small-angle X-ray scattering restraints
title_sort rna 3d structure modeling by fragment assembly with small-angle x-ray scattering restraints
topic Applications Note
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10474949/
https://www.ncbi.nlm.nih.gov/pubmed/37647627
http://dx.doi.org/10.1093/bioinformatics/btad527
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