Molecular Simulations of Enzyme Catalysis
These researchers build atomistic models of enzymes using CHARMM software. They also run molecular dynamics simulations on QM/MM potential energy surfaces of such models to explore the reaction mechanism. In particular, they are calculating the potential of mean force for the glycosylation and transglucosylation steps catalyzed by Glucosyl Transferases (GTFs), which are members of the Glycoside Hydrolase family 70 (GH70).
Members of the group also use the Jupyter Notebook server provided by MSI to analyze and represent data with Python.
Associate Professor Xavier Prat-Resina