Multiscale analysis of protein and DNA structures: from atomic structures to large-scale conformational substructures

This project employs the multiscale analysis of protein and DNA structures to examine potential fungicide and allergen targets. Particular focus is on histidine kinases (HKKS) (HOG pathway) by interrogating the role of particular domains over different timescales, which combined with a mutational analysis will lead to the identification of hotspots for agrochemical binding sites. Initial testing will employ bacterial systems to validate the method which will then be ported to investigate fungal as well as allergen systems. In the latter the correct identification of epitopes with minimal false positives is of great relevance.