Reconstruction of SAXS Profiles from Protein Structures

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 com...

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Detalles Bibliográficos
Autores principales: Putnam, Daniel K., Lowe, Edward W., Meiler, Jens
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology (RNCSB) Organization 2013
Materias:
Mini Reviews
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3962079/
https://www.ncbi.nlm.nih.gov/pubmed/24688746
http://dx.doi.org/10.5936/csbj.201308006
Descripción
Sumario: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.

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