Exploring protein-recognition by supramolecular binders with MD and QM/MM methods (A08)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 229838028

In A8, we develop computational models of protein-ligand complexes as the basis for the design of supramolecular ligands able to operate even in complex protein environments. Our general goals are 1) to identify inter- and intra- molecular interactions determining ligand specificity, including local solvation effects 2) to design structural modifications to tune these interactions and 3) when possible, to elucidate the effect of the ligand on the protein host. To accomplish our goals, we combine molecular dynamics simulations, including advanced sampling techniques, with free energy calculations and multiscale approaches, including our own methodological implementations.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1093: Supramolecular Chemistry on Proteins
• Applicant Institution: Universität Duisburg-Essen
• Project Head: Professorin Dr. Elsa Sanchez Garcia