PESS specifications

Information


Unique identifier OMICS_25701
Name PESS
Alternative name Protein Empirical Structure Space
Interface Command line interface
Restrictions to use None
Programming languages Python
Computer skills Advanced
Stability Stable
Requirements
numpy, scikit-learn, CNF-learn
Maintained Yes

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Versioning


No version available

Maintainers


  • person_outline Junhyong Kim
  • person_outline Sarah Middleton

Publication for Protein Empirical Structure Space

PESS citation

library_books

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

2011
J Cheminform
PMCID: 3206452
PMID: 21999363
DOI: 10.1186/1758-2946-3-38

[…] e Gaussian quantum chemistry package. These calculations represent an exhaustive study (whose results and aims have been discussed elsewhere []), of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries investigated are constructed as homo- and heterolevels involving possibly different RHF and MP2 calculations for the geometry and the […]

PESS institution(s)
Genomics and Computational Biology Program, University of Pennsylvania, Philadelphia, PA, USA; Department of Computer Science, University of Pennsylvania, Philadelphia, PA, USA; Department of Biology, University of Pennsylvania, Philadelphia, PA, USA
PESS funding source(s)
Supported by DOE CSGF (DE-FG02-97ER25308) and Health Research Formula Funds from the Pennsylvania Commonwealth.

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