Hydration structure and water exchange reaction of nickel(II) ion: classical and QM/MM simulations

Various simulations like classical molecular dynamics (MD), classical Monte Carlo (MC), and combined quantum mechanical/molecular mechanical (QM/MM) MD were carried out to investigate the hydration structure of the Ni(II) ion in water using a newly constructed 2-body potential and function correcting for 3-body effects. It is seen that during the classical MD simulation, a water exchange reaction was observed for the 6-coordinate Ni(II) ion and this simulation proved a very powerful tool to observe the ligand exchange reaction at metal ions where as the validity of the 3-body correction function is discussed on the basis of the result for the classical and QM/MM simulations.