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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.

SUBMITTER: Putnam DK

PROVIDER: S-EPMC3962079 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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Reconstruction of SAXS Profiles from Protein Structures.

Putnam Daniel K DK Lowe Edward W EW Meiler Jens J

Computational and structural biotechnology journal 20131126

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 ...[more]

PMID: 24688746

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