ETD

• chelate effect
• chelation
• metadynamics
• metal complex
• molecular dynamics
• stochasitic model

In this thesis work, we investigated the chelate effect of metal complex formation. We studied and compared the complexation of divalent cadmium ions with ethylenediamine and methylamine in aqueous solution, by molecular dynamics and metadynamics simulations. From the free energy profiles of the systems, we developed a proper stochastic kinetic model based on the Fokker-Plank equation in order to extimate ligand exchange rates and transition times between different coordination states.