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FreeSASA: An open source C library for solvent accessible surface area calculations
Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library fo...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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F1000Research
2016
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4776673/ https://www.ncbi.nlm.nih.gov/pubmed/26973785 http://dx.doi.org/10.12688/f1000research.7931.1 |
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author | Mitternacht, Simon |
author_facet | Mitternacht, Simon |
author_sort | Mitternacht, Simon |
collection | PubMed |
description | Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards’ and Shrake and Rupley’s approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality. |
format | Online Article Text |
id | pubmed-4776673 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | F1000Research |
record_format | MEDLINE/PubMed |
spelling | pubmed-47766732016-03-10 FreeSASA: An open source C library for solvent accessible surface area calculations Mitternacht, Simon F1000Res Software Tool Article Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards’ and Shrake and Rupley’s approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality. F1000Research 2016-02-18 /pmc/articles/PMC4776673/ /pubmed/26973785 http://dx.doi.org/10.12688/f1000research.7931.1 Text en Copyright: © 2016 Mitternacht S http://creativecommons.org/licenses/by/4.0/ This is an open access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Software Tool Article Mitternacht, Simon FreeSASA: An open source C library for solvent accessible surface area calculations |
title | FreeSASA: An open source C library for solvent accessible surface area calculations |
title_full | FreeSASA: An open source C library for solvent accessible surface area calculations |
title_fullStr | FreeSASA: An open source C library for solvent accessible surface area calculations |
title_full_unstemmed | FreeSASA: An open source C library for solvent accessible surface area calculations |
title_short | FreeSASA: An open source C library for solvent accessible surface area calculations |
title_sort | freesasa: an open source c library for solvent accessible surface area calculations |
topic | Software Tool Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4776673/ https://www.ncbi.nlm.nih.gov/pubmed/26973785 http://dx.doi.org/10.12688/f1000research.7931.1 |
work_keys_str_mv | AT mitternachtsimon freesasaanopensourceclibraryforsolventaccessiblesurfaceareacalculations |