Evolutionary refinement of the 3D structure of multi-domain protein complexes from Small Angle X-ray Scattering data

DADIMODO is an Evolutionary Algorithm based software program for solving an inverse problem arising from biological Small Angle X-ray Scattering (SAXS) data analysis. The problem consists in refining the three-dimensional model of a multi-domain protein complex against SAXS experimental data. We use an "all-atoms" structure representation allowing for an energy control for every newly generated model so as to prevent steric clashes and converge to a physically feasible structure. Sophisticated variation operators had to be specifically tailored for this application and constitute our optimization algorithm's particularity. Atomic structure manipulations being computationally expensive, we report the critical implementation on a computer cluster for parallelized feasibility check and evaluation stage. DADIMODO has been successfully used in many biostructural data analysis cases and was recently made available to the corresponding research community as a web service.