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[SA_scat] WAXSiS: New web server for SAXS/WAXS calculations basedon explicit-solvent molecular dynamics

  • To: sa_scat@iucr.org
  • Subject: [SA_scat] WAXSiS: New web server for SAXS/WAXS calculations basedon explicit-solvent molecular dynamics
  • From: Jochen Hub <jhub@gwdg.de>
  • Date: Tue, 08 Jul 2014 12:15:40 +0200
Dear SAXS community,

it is our pleasure to announce a new web server for the calculation and
fitting of SAXS/WAXS curves of biomolecules in solution.

WAXSiS ("WAXS in Solvent") computes SAXS/WAXS curves based on
explicit-solvent all-atom molecular dynamics simulations.

The key differences to established web services are:

* No fitting parameters associated with the solvation shell or excluded
solvent are required.
* Solvation shell and excluded solvent are described at atomic detail,
allowing accurate scattering predictions also at wide angles.
* Thermal fluctuations of solvent and biomolecule are naturally included.

Please find WAXSiS at:

http://waxsis.uni-goettingen.de/

WAXSiS is up and running, and it has passed a few hundred test
calculations. We would be pleased to receive
feed-back, comments, and functionality requests from the SAXS community.

With best wishes,

The WAXSiS team at the University of Göttingen
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