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Bioinformatics. 2013 Aug 15;29(16):2053-5. doi: 10.1093/bioinformatics/btt326. Epub 2013 Jun 5.

GSATools: analysis of allosteric communication and functional local motions using a structural alphabet.

Author information

1
Randall Division of Cell and Molecular Biophysics, King's College London, London, UK. alessandro.pandini@kcl.ac.uk

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 http://mathbio.nimr.mrc.ac.uk/wiki/GSATools.

PMID:
23740748
PMCID:
PMC3722520
DOI:
10.1093/bioinformatics/btt326
[Indexed for MEDLINE]
Free PMC Article

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