We study dynamics of activated processes such as chemical reactions in solution, conformational changes of macromolecules and disintegration mechanisms of charged nanodroplets. The studies are performed by molecular simulations where we focus on development and application of Molecular Dynamics a...
We study dynamics of activated processes such as chemical reactions in solution, conformational changes of macromolecules and disintegration mechanisms of charged nanodroplets. The studies are performed by molecular simulations where we focus on development and application of Molecular Dynamics and Monte Carlo techniques. Sizes of systems that are investigated range from clusters to bulk. The systems are modeled on atomic scale using different levels of description that range from quantum chemical to empirical in order to capture features defining the properties of the systems.