Dear SAXS community,
It is my pleasure to introduce a new program to calculate SWAXS profiles based on atomic models of proteins/nucleic acids. The tool is incorporated into AmberTools 14, and will be ready for download very soon. The paper can be found at: http://scitation.aip.org/content/aip/jo ... /1.4896220.
The main feature of the program is:
- Solvent distribution (including ions) is computed by 3D-RISM theory. Water and ions are treated explicitly as molecular species (unlike Poisson-Boltzmann theory). Thus, users can also compute anomalous SAXS profiles of a certain ion around solutes by performing two calculations at different beam energies.
- Results are comparable with molecular dynamics (MD) simulation up to q=1.5 A^-1.
- Orders of magnitude faster than MD.
- No adjustable parameters (excluded volume and hydration shell are included in the theory). The profile matches absolutely calibrated experiment at q=0 (in e^2 unit).
We would be pleased to receive comments and feedback from the community.
With best wishes,
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