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| - Hydration Structure and Free Energy of BiomolecularlySpecific Aqueous Dications, Including Zn2+ and FirstTransition Row Metals
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| - The hydration of some of the alkaline earth divalent metal cations and first row transition metalcations is considered within the quasi-chemical theory of solutions. Quantum chemical calculations provideinformation on the chemically important interactions between the ion and its first-shell water molecules. Adielectric continuum model supplies the outer-shell contribution. The theory then provides the frameworkto mesh these quantities together. The agreement between the calculated and experimental quantities isgood. For the transition metal cations, it is seen that the ligand field contributions play an important role inthe physics of hydration. Removing these bonding contributions from the computed hydration free energyresults in a linear decrease in the hydration free energy along the period. It is precisely such effects thatmolecular mechanics force fields have not captured. The implications and extensions of this study to metalatoms in proteins are suggested.
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