Molecular structure and the dynamics of the functioning of conformationally mobile systems

The state of art of research on the dynamics of biomacromolecules and complexes thereof is briefly outlined. Emphasis is placed on the work conduced over the last 30 years at Lomonosov Moscow State University and Semenov Institute of Chemical Physics RAS. The physical mechanisms of fluctuation dynamics on the angstrom and subangstrom levels in condensed matter are considered based on Mössbauer spectroscopy and molecular dynamics modeling. The results of all-atom simulations of the functioning of ion channels obtained on a “Lomonosov” supercomputer (MSU) are reported. The self-organizing dynamics of macromolecular structures is examined for model polymer structures and nanostructures. The topology of multidimensional energy surfaces for conformationally mobile systems and its influence on the dynamic properties of objects are considered. In conclusion, the dynamics of functioning of simple molecular machines based on catenanes and rotaxanes and the role of conformational mobility in ensuring their operation are discussed.