Engineering water connectivity defects on nano-scale at proteins and protein interfaces (B04)

• Subject Area: Biophysics ; Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 465145163

Proteins are solvated by water molecules, but they can also penetrate protein cavities such as the binding pocket and are then termed "bound water". We consider the displacement of such bound water molecules by e.g. a ligand a "connectivity defect" since the bound water connects different parts of the protein. We aim for understanding the microscopic basis of the molecular recognition process, both from an experimental and theoretical standpoint. We will study well-characterized protein-ligand systems to design ligands leading to a specific change in the thermodynamic profile. Ultimately, we will rationalize design principles for novel ligands to better understand the molecular recognition process.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1552: Defects and Defect Engineering in Soft Matter
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Project Heads: Professor Dr. Paul Czodrowski; Professor Dr. Lukas Stelzl