Theories of solvation free energies often involve electrostatic potentials at the position of a
solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions …

Calculation of single-ion free energies of solvation1 requires careful treatment of
electrostatic interactions. In computer simulations of ion solvation, only a finite number of …

The finite limitations of computer simulations require introduction of approximations, such as
periodic boundary conditions, that mimic infinite systems. Proper evaluation of long-range …

A reliable theoreticaltreatment of chemical processes which occur in aqueous solution
requires accurate methods for calcu-lating solvation free energies. A number of theoretical …

Building on the SVPE (surface and volume polarization for electrostatics) model for
electrostatic contributions to the free energy of solvation with explicit consideration of both …

Implicit solvation models are symmetric with respect to charge inversion. On the other hand,
explicit solvent simulations show significant asymmetry in hydration free energies with …

Consistent approaches for calculations of solvation free energies should provide results
which are independent of the size of the simulation region. Simulations that use periodic …

We present a new model for predicting aqueous free energies of solvation based entirely on
geometry-dependent atomic surface tensions. The model is especially suited for rapid …

The solvation free energies evaluated from molecular simulations with explicit solvent
models and integral equation methods are compared to the results obtained from …

Solvation effects are essential components of all liquid-state chemistry, and it is impossible
to understand liquid-phase organic, biological, or inorganic chemistry without including …