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Table 1 Methods for theoretical profile calculation

From: Integrative structural modeling with small angle X-ray scattering profiles

Method Spherical Averaging Hydration Layer Representation Availability
CRYSOL [34] Multipole expansion Implicit water layer based on envelope function Atomic Server, download http://www.embl-hamburg.de/biosaxs/crysol.html
solX [35] Debye formula - Atomic  
ORNL_SAS [36] Monte-Carlo sampling Implicit water layer Grid representation Download http://www.ornl.gov/sci/csd/Research_areas/MS_csmb_comp_methods.htm
SoftWAXS [37] Numerical quadrature Implicit water layer Atomic  
Fast-SAXS [38] Debye formula Explicit placement of water molecules Coarse-grained residue level http://yanglab.case.edu/software.html
Park et al. [39] Spherical quadrature Explicit placement of water molecules Atomic  
Stovgaard et al. [40] Debye formula - Coarse-grained, 1 or 2 points per-residue  
AXES [41] Numerical quadrature Explicit placement of water molecules Atomic Server http://spin.niddk.nih.gov/bax/nmrserver/saxs1/
FoXS [42] Debye formula Implicit water layer based on surface accessibility Atomic or coarse-grained residue level Source code, server, download, Chimera http://salilab.org/foxs/
AquaSAXS [43] Cubature formula AquaSol solvent density map Atomic Server http://lorentz.dynstr.pasteur.fr/aquasaxs/aquasaxs_submission.php
Virtanen et al. [44] Debye formula or Cube model HyPred based on MD simulations Atomic, MD simulation  
Zernike Polynomials [45] Zernike polynomial expansions Hydration layer from voxelized representation Atomic Source code, server, download http://sastbx.als.lbl.gov/cgi-bin/intensity.html