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Title: GSATools: Analysis of allosteric communication and functional local motions using a structural alphabet
Authors: Pandini, A
Fornili, A
Fraternali, F
Kleinjung, J
Keywords: GSATools;Conformational ensembles;Functional motions in proteins;Structural alphabet
Issue Date: 2013
Citation: Bioinformatics, 29:16, pp. 2053 - 2055, 2013
Abstract: Motivation: GSATools is a free software package to analyze conformational ensembles and to detect functional motions in proteins by means of a structural alphabet. The software integrates with the widely used GROMACS simulation package and can generate a range of graphical outputs. Three applications can be supported: (i) investigation of the conformational variability of local structures; (ii) detection of allosteric communication; and (iii) identification of local regions that are critical for global functional motions. These analyses provide insights into the dynamics of proteins and allow for targeted design of functional mutants in theoretical and experimental studies. Availability: The C source code of the GSATools, along with a set of pre-compiled binaries, is freely available under GNU General Public License from Contact: alessandro.pandini@kcl. or Supplementary information: Supplementary data are available at Bioinformatics online. © 2013 The Author 2013. Published by Oxford University Press.
ISSN: 1367-4803
Appears in Collections:Mathematical Sciences

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