title: Grid computing for improving conformational sampling in NMR structure calculation.
abstract: BACKGROUND
  Methods for automatic nuclear magnetic resonance (NMR) structure determination need to face a high level of ambiguity encountered in NMR spectra recorded by solid-state NMR and by solution NMR of partially unfolded proteins, leading to time-consuming calculations. The software package Ambiguous Restraints for Iterative Assignment (ARIA) allows for straightforward parallelization of the calculation, as the conformers can be generated in parallel on many nodes.
  
  
  RESULTS
  Due to its architecture, the adaptation of ARIA to grid computing can be easily achieved by using the middleware glite and JDL (Job Description Language) scripts. This adaptation makes it possible to address highly ambiguous datasets, because of the much larger conformational sampling that can be generated by use of the grid computational power.
  
  
  BACKGROUND
  The version 2.3.1 of ARIA implemented on the grid is freely available from the ARIA web site: aria.pasteur.fr/downloads.
authors.affiliation: Unité de Bioinformatique Structurale, CNRS URA 2185, Institut Pasteur 25-28 rue du Dr Roux, F-75724 Paris Cedex 15, France.
authors.forename: Fabien
authors.initials: F
authors.lastname: Mareuil
authors.forename: Christophe
authors.initials: C
authors.lastname: Blanchet
authors.forename: Thérèse E
authors.initials: TE
authors.lastname: Malliavin
authors.forename: Michael
authors.initials: M
authors.lastname: Nilges
mesh_terms: D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011487:Protein Conformation; D012984:Software