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

ABSTRACT: Small angle X-ray scattering (SAXS) is an experimental technique used for structural characterization of macromolecules in solution. Here, we introduce BCL::SAXS--an algorithm designed to replicate SAXS profiles from rigid protein models at different levels of detail. We first show our derivation of BCL::SAXS and compare our results with the experimental scattering profile of hen egg white lysozyme. Using this protein we show how to generate SAXS profiles representing: (1) complete models, (2) models with approximated side chain coordinates, and (3) models with approximated side chain and loop region coordinates. We evaluated the ability of SAXS profiles to identify a correct protein topology from a non-redundant benchmark set of proteins. We find that complete SAXS profiles can be used to

SUBMITTER: Putnam DK 

PROVIDER: S-EPMC4797635 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature