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Protein Structural Statistics with PSS

Thomas Gaillard 1 Benjamin B. L. Schwarz 2 yasmine Chebaro 2 Roland H. Stote 2 Annick Dejaegere 2 
2 Biocomputing Group
IGBMC - Institut de Génétique et de Biologie Moléculaire et Cellulaire
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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Submitted on : Tuesday, October 1, 2013 - 5:22:31 PM
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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, American Chemical Society, 2013, 53 (9), pp.2471-2482. ⟨10.1021/ci400233j⟩. ⟨hal-00868690⟩



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