A major revival in the use of classical electrostatics as an approach to the study of charged
and polar molecules in aqueous solution has been made possible through the development …

Electrostatics plays a fundamental role in virtually all processes involving biomolecules in
solution. The Poisson–Boltzmann equation constitutes one of the most fundamental …

Significant progress has been achieved in computational methods to treat solvent effects in
recent years. Among various techniques, the continuum solvent approach appears to be …

Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

This work introduces a continuous smooth permittivity function into Poisson–Boltzmann
techniques for continuum approaches to modeling the solvation of small molecules and …

We have developed a set of object-oriented classes and programs in C++ that implement
molecular electrostatic models that can be described by the term, M acroscopic E …

We present a robust and efficient numerical method for solution of the nonlinear Poisson‐
Boltzmann equation arising in molecular biophysics. The equation is discretized with the box …

Electrostatic interactions are the most relevant for understanding biochemical systems. Acid-
base and redox reactions create or destroy unit charges in biomolecules and can thus be …

The oligomerization of β-lactoglobulin (βLg) has been studied extensively, but with
somewhat contradictory results. Using analytical ultracentrifugation in both sedimentation …

In the past year, substantial progress has been made in the modeling of electrostatic
interactions in biomolecules. This review highlights advances in the following areas: first, the …