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DMITRY NERUKH RESEARCH |
- Hybrid hydrodynamics/molecular dynamics multiscale, multiphysics modelling. Modelling bio-molecular systems where fully atomistic and purely hydrodynamic representations coexist and smoothly transform into each other at different spatial locations.
- All-atom molecular dynamics simulation of entire viruses. Modelling whole viruses including surrounding water at atomistic resolution. High performance molecular dynamics is used for systems of 3-5 million atoms.
- Kinetics of ligand binding. Obtaining the rates of binding of small molecules to proteins from realistic full-atom molecular dynamics simulations. Developing approaches for calculating correct bio-molecular transformation rates, taking into account non-Markvoian behaviour of states.
- Self-organising molecular systems. Adapting and evolving chemical systems. Applications to self-organising materials.
- Complexity of dynamical systems. Quantitative approaches to computing the complexity of physical systems. Informational contents of classical dynamics of molecular systems. Molecules as non-linear dynamical systems.
- Protein folding. Molecular Dynamics simulation of protein folding. Complexity of the dynamics of folding. "Controlled MD".
- Bohmian quantum dynamics. Application of Bohmian mechanics to realistic molecular systems. Developing methods for effective propagation of Bohmian quantum trajectories for multidimensional systems.
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