title: Reconstruction of SAXS Profiles from Protein Structures.
abstract: Small angle X-ray scattering (SAXS) is used for low resolution structural characterization of proteins often in combination with other experimental techniques. After briefly reviewing the theory of SAXS we discuss computational methods based on 1) the Debye equation and 2) Spherical Harmonics to compute intensity profiles from a particular macromolecular structure. Further, we review how these formulas are parameterized for solvent density and hydration shell adjustment. Finally we introduce our solution to compute SAXS profiles utilizing GPU acceleration.
authors.affiliation: Center for Structural Biology ; Department of Biomedical Informatics.
authors.forename: Daniel K
authors.initials: DK
authors.lastname: Putnam
authors.affiliation: Center for Structural Biology ; Department of Chemistry, Vanderbilt University, Nashville, TN 37212, USA.
authors.forename: Edward W
authors.initials: EW
authors.lastname: Lowe
authors.affiliation: Center for Structural Biology ; Department of Biomedical Informatics ; Department of Chemistry, Vanderbilt University, Nashville, TN 37212, USA.
authors.forename: Jens
authors.initials: J
authors.lastname: Meiler
keywords: AXES; CRYSOL; DALAI; Debye formula; FOXS; PHAISTOS; SASTBX; SAXSTER; small angle X-ray scattering; spherical harmonics