title: GSATools: analysis of allosteric communication and functional local motions using a structural alphabet.
abstract: BACKGROUND
  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.
  
  
  BACKGROUND
  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.
authors.affiliation: Randall Division of Cell and Molecular Biophysics, King's College London, London, UK. alessandro.pandini@kcl.ac.uk
authors.forename: Alessandro
authors.initials: A
authors.lastname: Pandini
authors.forename: Arianna
authors.initials: A
authors.lastname: Fornili
authors.forename: Franca
authors.initials: F
authors.lastname: Fraternali
authors.forename: Jens
authors.initials: J
authors.lastname: Kleinjung
mesh_terms: D000494:Allosteric Regulation; D009038:Motion; D011487:Protein Conformation; D012984:Software