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
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author Putnam, Daniel K.
Lowe, Edward W.
Meiler, Jens
author_facet Putnam, Daniel K.
Lowe, Edward W.
Meiler, Jens
author_sort Putnam, Daniel K.
collection PubMed
description 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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spelling pubmed-39620792014-03-31 Reconstruction of SAXS Profiles from Protein Structures Putnam, Daniel K. Lowe, Edward W. Meiler, Jens Comput Struct Biotechnol J Mini Reviews 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. Research Network of Computational and Structural Biotechnology (RNCSB) Organization 2013-11-26 /pmc/articles/PMC3962079/ /pubmed/24688746 http://dx.doi.org/10.5936/csbj.201308006 Text en © Putnam et al. http://creativecommons.org/licenses/by/3.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly cited.
spellingShingle Mini Reviews
Putnam, Daniel K.
Lowe, Edward W.
Meiler, Jens
Reconstruction of SAXS Profiles from Protein Structures
title Reconstruction of SAXS Profiles from Protein Structures
title_full Reconstruction of SAXS Profiles from Protein Structures
title_fullStr Reconstruction of SAXS Profiles from Protein Structures
title_full_unstemmed Reconstruction of SAXS Profiles from Protein Structures
title_short Reconstruction of SAXS Profiles from Protein Structures
title_sort reconstruction of saxs profiles from protein structures
topic Mini Reviews
url 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
work_keys_str_mv AT putnamdanielk reconstructionofsaxsprofilesfromproteinstructures
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AT meilerjens reconstructionofsaxsprofilesfromproteinstructures

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