Chemical Ligands and Methods A8: Exploring protein-recognition by supramolecular binders with MD and QM/MM methods

Dr. Elsa Sanchez Garcia

Molecular simulations of protein interactions with supramolecular ligands will be performed by a combination of MD and QM/MM methods with explicit solvent and model lipid bilayers in project A8. Molecular dynamics will investigate the dynamic behavior of large protein-ligand complexes, while QM/MM approaches will be used to calculate the interacting regions more precisely with quantum mechanical methods. A synopsis of all collaborating projects aims at identifying favorable common recognition motifs and patterns, deriving from them empirical rules for improved ligand design.