We address the issue of the self energy of the mobile ions in electrolyte solutions within a
general Gaussian renormalized fluctuation theory using a field-theoretic approach. We …

We review the mathematical and computational foundations for implicit-solvent models in
theoretical chemistry and molecular biophysics. These models are valuable theoretical tools …

Intrinsically disordered proteins (IDPs) are important for biological functions. In contrast to
folded proteins, molecular recognition among certain IDPs is “fuzzy” in that their binding …

We report a site density functional theory (SDFT) based on the conventional atomistic
models of water and the universality ansatz of the bridge functional. The excess Helmholtz …

Free energy calculation of small molecules or ion species in aqueous solvent is one of the
most important problems in electrochemistry study. Although there are many previous …

Ion-ion interactions are central to numerous phenomena in geology, biology, and material
science, but current understanding is based on linear theories of limited physical …

Understanding the effect of inhomogeneity on the charge regulation and dielectric
properties, and how it depends on the conformational characteristics of the macromolecules …

We develop a new, rapid method for the lattice Monte Carlo simulation of ion-containing
liquids that accounts for the effects of the reorganization of solvent dipoles under external …

We illustrate the effects of chain connectivity on the solvation energy of ions immersed in
polymer liquids by developing a new coarse-grained molecular dynamics simulation. Our …

The widely used Born model describes the electrostatic response of continuous media using
static dielectric constants. However, when applied to a liquid environment, a comparison of …