The goal of this project is to develop an integrated and robust protocol for the prediction of the structure and conformational transitions of proteins and protein-protein complexes based on the UNRES coarse-grained force field, bioinformatics methods and limited experimental data. We plan to extend the protocol initiated in the previous HARMONIA project to study conformational transitions, given ancillary information from experiment or knowledge-based modeling and to model the structure of proteins and protein complexes given ancillary experimental information insufficient for the determination of the complete structure such as that from, e.g., small-angle X-ray scattering (SAXS), cross-linking, and sparse NMR data.

Grant agency: National Science Centre (Narodowe Centrum Nauki)