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chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling
Here we introduce chiLife, a Python package for site-directed spin label (SDSL) modeling for electron paramagnetic resonance (EPR) spectroscopy, in particular double electron–electron resonance (DEER). It is based on in silico attachment of rotamer ensemble representations of spin labels to protein...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Public Library of Science
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10096462/ https://www.ncbi.nlm.nih.gov/pubmed/37000838 http://dx.doi.org/10.1371/journal.pcbi.1010834 |
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author | Tessmer, Maxx H. Stoll, Stefan |
author_facet | Tessmer, Maxx H. Stoll, Stefan |
author_sort | Tessmer, Maxx H. |
collection | PubMed |
description | Here we introduce chiLife, a Python package for site-directed spin label (SDSL) modeling for electron paramagnetic resonance (EPR) spectroscopy, in particular double electron–electron resonance (DEER). It is based on in silico attachment of rotamer ensemble representations of spin labels to protein structures. chiLife enables the development of custom protein analysis and modeling pipelines using SDSL EPR experimental data. It allows the user to add custom spin labels, scoring functions and spin label modeling methods. chiLife is designed with integration into third-party software in mind, to take advantage of the diverse and rapidly expanding set of molecular modeling tools available with a Python interface. This article describes the main design principles of chiLife and presents a series of examples. |
format | Online Article Text |
id | pubmed-10096462 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Public Library of Science |
record_format | MEDLINE/PubMed |
spelling | pubmed-100964622023-04-13 chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling Tessmer, Maxx H. Stoll, Stefan PLoS Comput Biol Research Article Here we introduce chiLife, a Python package for site-directed spin label (SDSL) modeling for electron paramagnetic resonance (EPR) spectroscopy, in particular double electron–electron resonance (DEER). It is based on in silico attachment of rotamer ensemble representations of spin labels to protein structures. chiLife enables the development of custom protein analysis and modeling pipelines using SDSL EPR experimental data. It allows the user to add custom spin labels, scoring functions and spin label modeling methods. chiLife is designed with integration into third-party software in mind, to take advantage of the diverse and rapidly expanding set of molecular modeling tools available with a Python interface. This article describes the main design principles of chiLife and presents a series of examples. Public Library of Science 2023-03-31 /pmc/articles/PMC10096462/ /pubmed/37000838 http://dx.doi.org/10.1371/journal.pcbi.1010834 Text en © 2023 Tessmer, Stoll 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 use, distribution, and reproduction in any medium, provided the original author and source are credited. |
spellingShingle | Research Article Tessmer, Maxx H. Stoll, Stefan chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling |
title | chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling |
title_full | chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling |
title_fullStr | chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling |
title_full_unstemmed | chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling |
title_short | chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling |
title_sort | chilife: an open-source python package for in silico spin labeling and integrative protein modeling |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10096462/ https://www.ncbi.nlm.nih.gov/pubmed/37000838 http://dx.doi.org/10.1371/journal.pcbi.1010834 |
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