Standard continuum electrostatic model based on the Poisson equation with physically justified parameters fails to describe the potential of mean force (PMF) for a pair of spherical ions in water. We propose an alternative approach to determine PMF for alkali halide ion pair based on the generalized Born (GB) approximation. The approach employs a new definition of the solute dielectric boundary different from the molecular surface. Parameters of the redefined dielectric surfaceare physically justified and allow a fine tuning of the energy barrier betweenthe solvent separated and close contact configurations of the ion pair.The method provides fully analytical description of all free energy components. Resulting PMFs are about as accurate as PMFs from explicit solvent simulations.

How to get ion-ion PMF in implicit water right?

244th National Meeting (2012)

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