Integrative SAXS ‐Driven Computational Modeling of Biomolecular Complexes

This chapter focuses on methodological developments aiming to interpret small-angle X-ray scattering (SAXS) data for topological structure characterization of large biomolecular assemblies. It also focuses on developments on modeling large protein complexes that can adopt a single conformation or exist in a mixture of multiple conformations. In particular, conformation generation from large-scale computations provides a solid theoretical foundation for SAXS data interpretation. In the midst of broadened SAXS applications, the emerging potential of a SAXS analysis for visualizing the protein topology of biomolecular complexes is apparent, especially when already known structures of individual components are productively used in theoretical and computational studies designed for SAXS data analysis. In fact, it is counter-intuitive that the sample preparation needed for a SAXS measurement could be more stringent when compared to crystallographic requirements given that crystallization itself is a highly efficient purification process.