Computational design of supramolecular ligands for specific tweaking of protein interactions (A07)

• Subject Area: Bioinformatics and Theoretical Biology
• Term: from 2014 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 229838028

Our aim is to develop and apply computational methods for the design of supramolecular ligands (co-polymers, precision macromolecules, multi-branched ligands) that specifically tweak protein interactions (e.g. dimerization of 14-3-3, functional protein interactions of Survivin and Taspase1, Polymer Catalyzed Self-digest of proteases). To this end we will model for libraries of supramolecular ligands complexes with the target and non-target proteins with all-atom and coarse-grained force fields, and sample representative sets of structures. The computationally best ligands will then be either directly tested experimentally or improved further by evolutionary optimization.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1093: Supramolecular Chemistry on Proteins
• Applicant Institution: Universität Duisburg-Essen
• Project Head: Professor Dr. Daniel Hoffmann