SAXS/WAXS/SANS calculations using all-atom MD simulations

SWAXS image

On these sites, we provide a modified source code of GROMACS for the analysis of small- and wide-angle X-ray scattering data (SWAXS) as well as small-angle neutron scattering data (SANS). The code may be used to

Source code

The current source code is an extension of GROMACS 2021.5 and is available at GitLab.

For compiling the code, please follow the documentation at GitLab. Please note that this code is not official Gromacs, hence the Gromacs developers are not responsible for this extension.
License: The code is distributed under the GNU Lesser General Public License (LGPL).

Previous versions (not recommended): gromacs_4.62_swaxs_v0.1.tar.gz, gromacs_4.62_swaxs_v0.2.tar.gz

Web server

WAXSiS

Note our web server: For computing only a few SWAXS curves our web server WAXSiS may be more suitable. WAXSiS runs a short explicit-solvent MD simulation from an uploaded PDB structure and subsequently computes the SWAXS curve. WAXSiS also allows the upload of a trajectory file. For more extensive calculations, however, the webserver gets cumbersome, hence you may better download the code and run the calculations on your computer.

Documentation and tutorials

The documentation is available at GitLab. If you run into problems, please do not hesitate to contact us. We want you to use our software, so we're happy to help.

Relevant publications

Overview articles:
Structure and ensemble refinement against SAXS data: combining MD simulations with Bayesian inference or with the maximum entropy principle
Leonie Chatzimagas and Jochen S. Hub
Submitted to Meth. Enzymol., edited by John Tainer. bioRxiv [www]

Predicting solution scattering patterns with explicit-solvent molecular simulations
Leonie Chatzimagas and Jochen S. Hub
Submitted to Meth. Enzymol., edited by John Tainer. arXiv [www]

For SWAXS/WAXS curve predictions from an MD simulations:
Validating solution ensembles from molecular dynamics simulation by wide-angle X-ray scattering data
Po-chia Chen and Jochen S. Hub
Biophys. J., 107, 435-447 (2014) [pdf] [www] [supporting info] [main text and supporting info]

WAXSiS: a web server for the calculation of SAXS/WAXS curves based on explicit-solvent molecular dynamics
Christopher J. Knight and Jochen S. Hub
Nucleic Acids Res., 43, W225-W230 (2015) [www] [pdf]

For SWAXS-driven MD simulations (structure refinement against SWAXS curves):
Interpretation of solution X-ray scattering data by explicit-solvent molecular dynamics
Po-chia Chen and Jochen S. Hub
Biophys. J., 108, 2573–2584 (2015) [pdf] [www] [supporting info] [main text and supporting info]

Bayesian structure and ensemble refinement against SAXS data:
Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics
Roman Shevchuk and Jochen S. Hub
PLoS Comp. Biol., 13, e1005800 (2017) [www] [pdf]

Maximum-entropy ensemble-refinement against SAXS data:
SAXS-restrained ensemble simulations of intrinsically disordered proteins with commitment to the principle of maximum entropy
Markus R. Hermann and Jochen S. Hub
J. Chem. Theory Comput., 15, 95103-5115 (2019) [www] [pdf] [supporting info]

Other relevant publications:
Structural properties of protein-detergent complexes from SAXS and MD simulations
Po-chia Chen and Jochen S. Hub
J. Phys. Chem. Lett., 6, 5116–5121 (2015) [www] [pdf] [supporting info]

Ultrafast anisotropic protein quake propagation after CO-photodissociation in myoglobin
Levin U.L. Brinkmann and Jochen S. Hub
Proc. Natl. Acad. Sci. USA, 113, 10565–10570 (2016) [www] [pdf] [pdf+supporting info]

Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics
Levin U.L. Brinkmann and Jochen S. Hub
J. Chem. Phys., 143, 104108 (2015) [www] [pdf]

Temperature-dependent atomic models of detergent micelles refined against small-angle X-ray scattering data
Miloš T. Ivanović, Linda Bruetzel, Jan Lipfert, and Jochen S. Hub
Angew. Chem. Int. Ed., 57, 5635-5639 (2018) [www] [pdf] [supporting info]