Metadynamics simulation of large scale motion in proteins

Understanding large scale protein motions is essential in the study of many biological processes. Molecular dynamics simulations could provide important clues, but they are hampered by the fact, that they can only explore time scales, smaller than most interesting phenomena. To circumvent this problem, our group has developed a number of enhanced sampling techniques that allow exploring many such long time scale phenomena. In particular, a very recent development permits reconstructing complex pathways without the need of introducing collective variable. A number of large scale applications will be presented.