Testing the convergence of Advanced Methodologies for Biomolecular Measurements of Hepatitis Cas Nonstructural Protease 3

Edward Ackad, Southern Illinois University, Edwardsville

Usage Details

Students taking part in this workshop will use a large number of generated molecular dynamics (MD) trajectories of a nonstructural viral protease of hepatitis C in order to find a strong test for the proper conformational sampling of the protease. They will then compare the standard MD results to advanced sampling methodologies in order to determine what the minimum parameters (number of replicas, temperature range and the length of each run) in order to obtain the same sampling as standard MD.