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· AquaSAXS
  · Introduction
  · Flowchart
  · News...
  · SAXS profile (auto)
  · SAXS profile (expert)
  · Sequential fit
  · Ensemble fit
· References
· Links
· BioIsis test set
· Job queue status

Welcome to AquaSAXS

This site provides tools for computing theoretical SAXS profiles with atomic models from e.g. PDB files using new methods developed recently in the lab.

The major novelty, in addition to user-friendliness, is the incorporation of the solvent density generated by our new program AquaSol using a dipolar solvent model.
Indeed, as described in the sketch above, the first step is to compute the hydration map around the maromolecule, as a solvent density map on a 3D grid.

If you have a single PDB or a PQR file, you are all set.
A short description of the method is contained here.
A more detailed description, as well as information about how to use AquaSAXS, is proposed on the Flowchart page.

If you want to independently fit several PDB/PQR files successively to a single experimental SAXS profile, instead of running AquaSAXS several times, directly go to the Sequential fit page.

If you want to fit an ensemble of structures to one SAXS profile (by refining each structure population), please go to the Ensemble fit form. Beta version only- still under development....

  Marc Delarue http://lorentz.dynstr.pasteur.fr
Page last modified 12:08 February 18, 2015.