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[SA_scat] WAXSiS: New web server for SAXS/WAXS calculations basedon explicit-solvent molecular dynamics
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- Subject: [SA_scat] WAXSiS: New web server for SAXS/WAXS calculations basedon explicit-solvent molecular dynamics
- From: Jochen Hub <[email protected]>
- 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 G�ttingen
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