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DelPhi: a comprehensive suite for DelPhi software and associated resources

BACKGROUND: Accurate modeling of electrostatic potential and corresponding energies becomes increasingly important for understanding properties of biological macromolecules and their complexes. However, this is not an easy task due to the irregular shape of biological entities and the presence of wa...

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Autores principales: Li, Lin, Li, Chuan, Sarkar, Subhra, Zhang, Jie, Witham, Shawn, Zhang, Zhe, Wang, Lin, Smith, Nicholas, Petukh, Marharyta, Alexov, Emil
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3463482/
https://www.ncbi.nlm.nih.gov/pubmed/22583952
http://dx.doi.org/10.1186/2046-1682-5-9
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author Li, Lin
Li, Chuan
Sarkar, Subhra
Zhang, Jie
Witham, Shawn
Zhang, Zhe
Wang, Lin
Smith, Nicholas
Petukh, Marharyta
Alexov, Emil
author_facet Li, Lin
Li, Chuan
Sarkar, Subhra
Zhang, Jie
Witham, Shawn
Zhang, Zhe
Wang, Lin
Smith, Nicholas
Petukh, Marharyta
Alexov, Emil
author_sort Li, Lin
collection PubMed
description BACKGROUND: Accurate modeling of electrostatic potential and corresponding energies becomes increasingly important for understanding properties of biological macromolecules and their complexes. However, this is not an easy task due to the irregular shape of biological entities and the presence of water and mobile ions. RESULTS: Here we report a comprehensive suite for the well-known Poisson-Boltzmann solver, DelPhi, enriched with additional features to facilitate DelPhi usage. The suite allows for easy download of both DelPhi executable files and source code along with a makefile for local installations. The users can obtain the DelPhi manual and parameter files required for the corresponding investigation. Non-experienced researchers can download examples containing all necessary data to carry out DelPhi runs on a set of selected examples illustrating various DelPhi features and demonstrating DelPhi’s accuracy against analytical solutions. CONCLUSIONS: DelPhi suite offers not only the DelPhi executable and sources files, examples and parameter files, but also provides links to third party developed resources either utilizing DelPhi or providing plugins for DelPhi. In addition, the users and developers are offered a forum to share ideas, resolve issues, report bugs and seek help with respect to the DelPhi package. The resource is available free of charge for academic users from URL: http://compbio.clemson.edu/DelPhi.php.
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spelling pubmed-34634822012-10-05 DelPhi: a comprehensive suite for DelPhi software and associated resources Li, Lin Li, Chuan Sarkar, Subhra Zhang, Jie Witham, Shawn Zhang, Zhe Wang, Lin Smith, Nicholas Petukh, Marharyta Alexov, Emil BMC Biophys Software BACKGROUND: Accurate modeling of electrostatic potential and corresponding energies becomes increasingly important for understanding properties of biological macromolecules and their complexes. However, this is not an easy task due to the irregular shape of biological entities and the presence of water and mobile ions. RESULTS: Here we report a comprehensive suite for the well-known Poisson-Boltzmann solver, DelPhi, enriched with additional features to facilitate DelPhi usage. The suite allows for easy download of both DelPhi executable files and source code along with a makefile for local installations. The users can obtain the DelPhi manual and parameter files required for the corresponding investigation. Non-experienced researchers can download examples containing all necessary data to carry out DelPhi runs on a set of selected examples illustrating various DelPhi features and demonstrating DelPhi’s accuracy against analytical solutions. CONCLUSIONS: DelPhi suite offers not only the DelPhi executable and sources files, examples and parameter files, but also provides links to third party developed resources either utilizing DelPhi or providing plugins for DelPhi. In addition, the users and developers are offered a forum to share ideas, resolve issues, report bugs and seek help with respect to the DelPhi package. The resource is available free of charge for academic users from URL: http://compbio.clemson.edu/DelPhi.php. BioMed Central 2012-05-14 /pmc/articles/PMC3463482/ /pubmed/22583952 http://dx.doi.org/10.1186/2046-1682-5-9 Text en Copyright ©2012 Li et al.; licensee BioMed Central Ltd. http://creativecommons.org/licenses/by/2.0 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Software
Li, Lin
Li, Chuan
Sarkar, Subhra
Zhang, Jie
Witham, Shawn
Zhang, Zhe
Wang, Lin
Smith, Nicholas
Petukh, Marharyta
Alexov, Emil
DelPhi: a comprehensive suite for DelPhi software and associated resources
title DelPhi: a comprehensive suite for DelPhi software and associated resources
title_full DelPhi: a comprehensive suite for DelPhi software and associated resources
title_fullStr DelPhi: a comprehensive suite for DelPhi software and associated resources
title_full_unstemmed DelPhi: a comprehensive suite for DelPhi software and associated resources
title_short DelPhi: a comprehensive suite for DelPhi software and associated resources
title_sort delphi: a comprehensive suite for delphi software and associated resources
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3463482/
https://www.ncbi.nlm.nih.gov/pubmed/22583952
http://dx.doi.org/10.1186/2046-1682-5-9
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