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Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes
Shape2SAS is a web application that allows researchers and students to build intuition about and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by combining geometrical subunits, and Shape2SAS then calculat...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405587/ https://www.ncbi.nlm.nih.gov/pubmed/37555217 http://dx.doi.org/10.1107/S1600576723005848 |
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author | Larsen, Andreas Haahr Brookes, Emre Pedersen, Martin Cramer Kirkensgaard, Jacob Judas Kain |
author_facet | Larsen, Andreas Haahr Brookes, Emre Pedersen, Martin Cramer Kirkensgaard, Jacob Judas Kain |
author_sort | Larsen, Andreas Haahr |
collection | PubMed |
description | Shape2SAS is a web application that allows researchers and students to build intuition about and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by combining geometrical subunits, and Shape2SAS then calculates and displays the scattering intensity and the pair distance distribution, as well as a visualization of the user-defined shape. Simulated data with realistic noise are also generated. Here, it is demonstrated how Shape2SAS can calculate and display the different scattering patterns for various geometrical shapes, such as spheres and cylinders. It is also shown how the effect of structure factors can be visualized. Finally, it is indicated how multi-contrast particles can readily be generated, and how the calculated scattering may be used to validate and visualize analytical models generated in analysis software for fitting small-angle scattering data. |
format | Online Article Text |
id | pubmed-10405587 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-104055872023-08-08 Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes Larsen, Andreas Haahr Brookes, Emre Pedersen, Martin Cramer Kirkensgaard, Jacob Judas Kain J Appl Crystallogr Computer Programs Shape2SAS is a web application that allows researchers and students to build intuition about and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by combining geometrical subunits, and Shape2SAS then calculates and displays the scattering intensity and the pair distance distribution, as well as a visualization of the user-defined shape. Simulated data with realistic noise are also generated. Here, it is demonstrated how Shape2SAS can calculate and display the different scattering patterns for various geometrical shapes, such as spheres and cylinders. It is also shown how the effect of structure factors can be visualized. Finally, it is indicated how multi-contrast particles can readily be generated, and how the calculated scattering may be used to validate and visualize analytical models generated in analysis software for fitting small-angle scattering data. International Union of Crystallography 2023-07-28 /pmc/articles/PMC10405587/ /pubmed/37555217 http://dx.doi.org/10.1107/S1600576723005848 Text en © Andreas Haahr Larsen et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Computer Programs Larsen, Andreas Haahr Brookes, Emre Pedersen, Martin Cramer Kirkensgaard, Jacob Judas Kain Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes |
title |
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes |
title_full |
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes |
title_fullStr |
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes |
title_full_unstemmed |
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes |
title_short |
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes |
title_sort | shape2sas: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes |
topic | Computer Programs |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10405587/ https://www.ncbi.nlm.nih.gov/pubmed/37555217 http://dx.doi.org/10.1107/S1600576723005848 |
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