title: ΔΔPT: a comprehensive toolbox for the analysis of protein motion.
abstract: BACKGROUND
  Normal Mode Analysis is one of the most successful techniques for studying motions in proteins and macromolecules. It can provide information on the mechanism of protein functions, used to aid crystallography and NMR data reconstruction, and calculate protein free energies.
  
  
  RESULTS
  ΔΔPT is a toolbox allowing calculation of elastic network models and principle component analysis. It allows the analysis of pdb files or trajectories taken from; Gromacs, Amber, and DL_POLY. As well as calculation of the normal modes it also allows comparison of the modes with experimental protein motion, variation of modes with mutation or ligand binding, and calculation of molecular dynamic entropies.
  
  
  CONCLUSIONS
  This toolbox makes the respective tools available to a wide community of potential NMA users, and allows them unrivalled ability to analyse normal modes using a variety of techniques and current software.
authors.affiliation: Biophysical Sciences Institute, Durham University, Durham, UK. thomas.rodgers@durham.ac.uk
authors.forename: Thomas L
authors.initials: TL
authors.lastname: Rodgers
authors.forename: David
authors.initials: D
authors.lastname: Burnell
authors.forename: Phil D
authors.initials: PD
authors.lastname: Townsend
authors.forename: Ehmke
authors.initials: E
authors.lastname: Pohl
authors.forename: Martin J
authors.initials: MJ
authors.lastname: Cann
authors.forename: Mark R
authors.initials: MR
authors.lastname: Wilson
authors.forename: Tom C B
authors.initials: TC
authors.lastname: McLeish
mesh_terms: D019277:Entropy; D056004:Molecular Dynamics Simulation; D009038:Motion; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins