Emre Brookes, Mattia Rocco · Monday, 24 August 2026, 14:15 – 16:15 · Session 3
Room 101258
SAXS-A-FOLD (https://saxsafold.genapp.rocks) is a web-based workflow that uses small-angle X-ray scattering (SAXS) data to generate and evaluate structural ensembles from AlphaFold predictions or user-supplied structures [1]. In this workshop, we will introduce the published pipeline and demonstrate key parts of the workflow, including the upload of experimental I(q) and P(r) data, identification of flexible residues, generation of conformers by monomer Monte Carlo sampling, and a two-stage selection procedure. This procedure combines rapid US-SOMO P(r) and PEPSI-SAXS/CRYSOL I(q) calculations with non-negative least-squares analysis, followed by explicit-solvent WAXSiS refinement.
We will also discuss and, where practical, preview features under active development. These include the import of external molecular dynamics trajectories for multi-chain complexes, coordinate-based atom perception for non-standard residues and ligands.
Time will be set aside for questions and an open, informal discussion of where this kind of software might go next: what researchers most want from the interface and workflow, and the relative merits of desktop GUI, web-based, and emerging AI-assisted (“agentic”) approaches—or some combination of them. Participants are invited to bring their own use cases, data challenges, and wish lists to inform the discussion.
[1] Brookes, E., Curtis, J., Householder, A. & Rocco, M. J. Appl. Cryst. 58, 1034–1049 (2025). https://doi.org/10.1107/S1600576725003590