MOLECULAR DYNAMICS

The course is designed to introduce the most important concepts, methods, and software programs used in Molecular Dynamics (MD) simulations. Topics include, but are not limited to, computational models, force fields, simulation algorithms, enhanced sampling, protein folding, ligand binding, protein-protein/nucleic acid interactions, drug design, QM/MM, photobiuology, and machine learning. The goal is to help the students to rapidly learn MD as a powerful computational technique and use it to solve relevant problems in their own research.