Ondrej Vavra

Development of a novel method for the simulation of ligand binding and unbinding and the in silico analysis of the proteome of Escherichia coli

Školitel: Jiri Damborsky

Instituce: Masaryk University, Faculty of Science

Obor: Ecotoxicology

 

O mém projektu

Tunnels, ligand access pathways, play an important role in the function, stability or substrate specificity of enzymes. A novel method, CaverDock, is introduced in this project. The method enables effective characterization of protein tunnels and ligand transfer. The method can be applied in protein engineering or virtual screening. The project focuses on further development of the method and practical application of the method on the analysis of proteins from Escherichia coli.