STUDIES OF IONIC AQUEOUS SOLUTIONS BY MOLECULAR DYNAMICS

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A variety of theoretical and computational research projects will be pursued. a) Extension of the molecular dynamics with stochastic boundaries and its application to aqueous solutions will be carried out. This project is of prime importance for the correct treatment of the processes involving biological molecules. Understanding structure and dynamics of ionic aqueous solutions is of great importance to biochemistry. Therefore: b) The role of hydrogen bonding in structure making, structure breaking will be studied using time-dependent analysis. c) Structure and dynamics of water around ion pair will be studied in detail. Of particular interest will be the study of the transition between contact and solvent separated states for ions and the influence of polarization fluctuations on the kinetics of such transitions.