The aim of the course is to give practical knowledge about techniques for the calculation and visualization of the structure, conformation, activity and reactivity of small and medium-sized organic molecules, as well as of protein structures and homology models. The course will give an orientation about methods to calculate excited state energy potentials, electronic transitions and transition states. Computational chemistry methods, such as MM, QM, QM-MM, MD, Monte Carlo simulations, and DFT, will be discussed. The course content includes methods for conformational searches and structure-reactivity relationships. The student plans, performs, and evaluates individual computational projects in connection with their research project.
