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Journal Articles Journal of Chemical Information and Modeling Year : 2013

Protein Structural Statistics with PSS

Abstract

Characterizing the variability within an ensemble of protein structures is a common requirement in structural biology and bioinformatics. With the increasing number of protein structures becoming available, there is a need for new tools capable of automating the structural comparison of large ensemble of structures. We present Protein Structural Statistics (PSS), a command-line program written in Perl for Unix-like environments, dedicated to the calculation of structural statistics for a set of proteins. PSS can perform multiple sequence alignments, structure superpositions, calculate Cartesian and dihedral coordinate statistics, and execute cluster analyses. An HTML report that contains a convenient summary of results with figures, tables, and hyperlinks can also be produced. PSS is a new tool providing an automated way to compare multiple structures. It integrates various types of structural analyses through an user-friendly and flexible interface, facilitating the access to powerful but more specialized programs. PSS is easy to modify and extend and is distributed under a free and open source license. The relevance of PSS is illustrated by examples of application to pertinent biological problems.
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Dates and versions

hal-00868690 , version 1 (01-10-2013)

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Thomas Gaillard, Benjamin B. L. Schwarz, Yasmine Chebaro, Roland H. Stote, Annick Dejaegere. Protein Structural Statistics with PSS. Journal of Chemical Information and Modeling, 2013, 53 (9), pp.2471-2482. ⟨10.1021/ci400233j⟩. ⟨hal-00868690⟩
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