Sunday, July 5, 2015

BCL::SAXS: GPU accelerated Debye method for computation of small angle X-ray scattering profiles

BCL::SAXS: GPU accelerated Debye method for computation of small angle X-ray scattering profiles
Putnam et al. 2015 - Proteins: Structure, Function, Bioinformatics
(Paper from Meiler Lab)

  • SAXS: Small angle x-ray scattering used to characterize structures in solution
  • Algorithm that can replicate SAXS profiles 
  • Abilities of the algorithm: 
    • Represent complete models
    • Models with approximated side chain coordinates
    • Models with approximated side chain and loop region coordinates
  • Algorithm can identify the correct SAXS profile and protein topology with 99% accuracy (ROC Area)
  • Can be used to as a filter to exclude models with large structural differences from the native



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