The group of Prof. Joanna Trylska in collaboration with Prof. Michael Feig from Michigan State University, USA, will investigate why and how cellular crowding affects enzymatic activity of an enzyme crucial for the replication of the hepatitis C virus. This enzyme, called NS3/4A, is the main therapeutic target for antiviral therapy. Using computer simulations the collaborators will investigate how polysucrose polymers, typically used as macromolecular crowders in experiments, affect the dynamics of this enzyme and, in effect, association of drugs.
On the other hand the group of Dr. Bartosz Trzaskowski, in collaboration with Prof. William A. Goddard from the California Institute of Technology, USA, will develop new computational parametrizations for selected transition metals and their complexes to enable computational studies of chemical reactions for systems consisting of thousands of atoms. Such a method would help in the computational design of new catalysts, organic compounds and materials with desired properties.
The projects entitled “Why and how does cellular crowding affect enzymatic activity?” and “ReaxFF method for nanoscale modelling of chemical compounds and materials” are a part of the “Excellence Initiative – Research University (2020-2026)” programme awarded to the University of Warsaw by the Ministry of Science and Higher Education.