Modeling Protein Structures and their Complexes with Sparse Experimental Data

BioShell project has been started in 2005 as a set of stand-alone programs aimed on simplification of typical bioinformatics tasks. Since then it has evolved to become a fully featured scripting language for biomolecular modeling and structural bioinformatics. Most recently, the development of the package is focused on incorporating various types of experimental data into protocols for structure prediction of proteins and their complexes. In this work we present an application of Small Angle Xray Scattering (SAXS) profiles to the determination of mutual domain orientation in multi-domain proteins. Preliminary results suggest that the scattering data can be successfully used in studies of large macromolecular assemblies providing that the structure of the individual interacting partners are known.