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Web servers and services for electrostatics calculations with APBS and PDB2PQR
Journal of computational chemistry, 2011-05, Vol.32 (7), p.1488-1491
Unni, Samir
Huang, Yong
Hanson, Robert M.
Tobias, Malcolm
Krishnan, Sriram
Li, Wilfred W.
Nielsen, Jens E.
Baker, Nathan A.
2011
Details
Autor(en) / Beteiligte
Unni, Samir
Huang, Yong
Hanson, Robert M.
Tobias, Malcolm
Krishnan, Sriram
Li, Wilfred W.
Nielsen, Jens E.
Baker, Nathan A.
Titel
Web servers and services for electrostatics calculations with APBS and PDB2PQR
Ist Teil von
Journal of computational chemistry, 2011-05, Vol.32 (7), p.1488-1491
Ort / Verlag
Hoboken: Wiley Subscription Services, Inc., A Wiley Company
Erscheinungsjahr
2011
Link zum Volltext
Quelle
Wiley Online Library Journals Frontfile Complete
Beschreibungen/Notizen
APBS and PDB2PQR are widely utilized free software packages for biomolecular electrostatics calculations. Using the Opal toolkit, we have developed a Web services framework for these software packages that enables the use of APBS and PDB2PQR by users who do not have local access to the necessary amount of computational capabilities. This not only increases accessibility of the software to a wider range of scientists, educators, and students but also increases the availability of electrostatics calculations on portable computing platforms. Users can access this new functionality in two ways. First, an Opal‐enabled version of APBS is provided in current distributions, available freely on the web. Second, we have extended the PDB2PQR web server to provide an interface for the setup, execution, and visualization of electrostatic potentials as calculated by APBS. This web interface also uses the Opal framework which ensures the scalability needed to support the large APBS user community. Both of these resources are available from the APBS/PDB2PQR website: http://www.poissonboltzmann.org/. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Sprache
Englisch
Identifikatoren
ISSN: 0192-8651
eISSN: 1096-987X
DOI: 10.1002/jcc.21720
Titel-ID: cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_3062090
Format
–
Schlagworte
Computer Simulation
,
Electrostatics
,
Internet
,
Molecules
,
salvation
,
Scalability
,
Software
,
Static Electricity
,
Systems Integration
,
User interface
,
User-Computer Interface
,
web server
,
Web services
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