Despite the physiological importance of magnesium ion, it is notoriously difficult to model under fixed-charge force fields. In order to introduce polarization effects, molecules in the first shell of Mg2+ were allowed to vary their charges in respnse to changes in geometry. The charge relocation was determined solely by the distance to the ion. One new parameter was introduced to express the self-polarization energy. Lennard-Jones radii, together with the parameter, were optimized to give correct geometrical structures and solvation and binding free energies. Successful parametrization was carried out for water molecule and residues of RNA targeting experimental values. Quantum mechanical calculations showed that Mg2+-water binding energy agrees better with the new model. We expect that the new model can be applied to the simulations of biomolecules interacting with Mg2+.

Localized pair-wise polarization model of Mg<sup>2+</sup> that are compatible with fixed charge force fields

243rd National Meeting (2012)

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Localized pair-wise polarization model of Mg2+ that are compatible with fixed charge force fields

Localized pair-wise polarization model of Mg²⁺ that are compatible with fixed charge force fields