Grid computing for improving conformational sampling in NMR structure calculation | Zendy

Fabien Mareuil | Zendy; Christophe Blanchet | Zendy; Thérèse E. Malliavin | Zendy; Michaël Nilges | Zendy

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Grid computing for improving conformational sampling in NMR structure calculation

Author(s) -

Fabien Mareuil,

Christophe Blanchet,

Thérèse E. Malliavin,

Michaël Nilges

Publication year - 2011

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btr255

Subject(s) - computer science , scripting language , grid , software , computational science , sampling (signal processing) , grid computing , nmr spectra database , spectral line , programming language , computer vision , physics , filter (signal processing) , geometry , mathematics , astronomy

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.

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