S(W)AXS calculation from 3D-RISM

Small angle scattering software (except ATSAS)
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Joined: 2014.09.29 21:09

S(W)AXS calculation from 3D-RISM

#1 Post by tienhung » 2014.09.29 21:42

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,

Hung Nguyen

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