Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Recent developments in computer speed and capacity have opened the access to highly
accurate molecular dynamics simulations based on quantum mechanically calculated forces …

An accurate representation of ion solvation in aqueous solution is critical for meaningful
computer simulations of a broad range of physical and biological processes. Polarizable …

The alkaline earth metals calcium and magnesium are critically involved in many
biomolecular processes. To understand the hydration thermodynamics of these ions, we …

Apparent large deviations of water solutions from ideal behavior are eliminated by taking
account of the number of water molecules binding to solute sufficiently strongly (13.0±1.5 …

It is known that trace amounts of cations have a detrimental effect on the liquid-phase
conductivity of perfluorosulfonated membranes at room temperature. However, the …

X-ray Raman scattering (XRS) spectroscopy and small angle x-ray scattering (SAXS) are
used to study water in aqueous solutions of NaCl, MgCl 2, and AlCl 3 with the particular aim …

Given the many roles proposed for Mg2+ in nucleic acids, it is essential to accurately
determine their binding modes. Here, we surveyed the PDB to classify Mg2+ inner-sphere …

Divalent metal ions are of fundamental importance to the function and folding of nucleic
acids. Divalent metal ion–nucleic acid interactions are complex in nature and include both …

Magnesium dication plays many significant roles in biochemistry. While it is available to the
environment from both ocean waters and mineral salts on land, its roles in environmental …