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Evaluation Of The Performance Of Non-Covalent Molecular Mechanical Models For Zn2+ And Mg2+ Metal Ions, Maria Magdalena Kamm
Evaluation Of The Performance Of Non-Covalent Molecular Mechanical Models For Zn2+ And Mg2+ Metal Ions, Maria Magdalena Kamm
Master's Theses
Computer simulations using molecular dynamics (MD) on classical molecular mechanical
(MM) interatomic potentials can provide valuable information and quantitative
predictions about these systems. In MD calculations binding free energies of ions to
host molecules can be studied if correct ion solvation free energies in aqueous solution
are obtained. However, no MM models exist that parametrize various Zn2+ and
transition metals consistently and consider both structural and thermodynamic data
simultaneously.
The first part of our work focused on MD free energy perturbation (FEP) simulations
to derive MM interaction parameters for Zn2+ and Mg2+ ions in aqueous
solution. To obtain these parameters …