This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

This work considers the interaction of two dielectric particles of arbitrary shape immersed
into a solvent containing a dissociated salt and assuming that the linearized Poisson …

We present an analytical theory of electrostatic interactions of two spherical dielectric
particles of arbitrary radii and dielectric constants, immersed into a polarizable ionic solvent …

Molecular assembly processes are generally driven by thermodynamic properties in
solutions. Atomistic modeling can be very helpful in designing and understanding complex …

We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free
energies. Our approach is based on a Helmholtz free-energy functional that is consistent …

The current practical “workhorses” of the atomistic implicit solvation─ the Poisson–
Boltzmann (PB) and generalized Born (GB) models─ face fundamental accuracy limitations …

We demonstrate that with two small modifications, the popular dielectric continuum model is
capable of predicting, with high accuracy, ion solvation thermodynamics (Gibbs free …

Despite their prevalent use as a surrogate for partitioning of pharmacologically active
solutes across lipid membranes, the mechanism of transport across water/octanol phase …

Computation in engineering and science can often benefit from acceleration due to lengthy
calculation times for certain classes of numerical models. This paper, using a practical …

The molecular electrostatics problem, which asks for the potential generated by a charged
solute suspended in a dielectric solvent, is of great importance in computational biology …