期刊
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
卷 8, 期 11, 页码 -出版社
ELSEVIER
DOI: 10.5936/csbj.201308006
关键词
AXES; CRYSOL; DALAI; Debye formula; FOXS; PHAISTOS; SASTBX; SAXSTER; small angle X-ray scattering; spherical harmonics
资金
- NLM training [5T15LM007450-09]
- NIH [R01 GM080403, R01 MH090192, R01 GM099842]
- NSF [0742762, OLA0959454]
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) 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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