An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

Electrostatics plays a major role in the stabilization and function of biomolecules; as such, it
remains a major focus of theoretical and computational studies of macromolecules …

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 …

An understanding of intermolecular interactions is essential for insight into how cells
develop, operate, communicate, and control their activities. Such interactions include …

Theoretical understanding of macromolecular electrostatics has advanced substantially over
the past year. Continuum models have given promising results for calculating protein–ligand …

Continuum electrostatics methods have become increasingly popular due to their ability to
provide approximate descriptions of solvation energies and forces without expensive …

A new approach to modeling the electrostatics of molecules in solution is presented, which
is comparable in accuracy to finite‐difference continuum models, yet is comparable in speed …

Electrostatic energies provide what is perhaps the most effective tool for structure–function
correlation of biological molecules. This review considers the current state of simulations of …

Introduction 3. Macroscopic Electrostatics 3.1. Outer Boundary Conditions 3.2. Linear
Response and Green Functions 4. Electrolytes and the Linearized Poisson–Boltzmann …

σ‐Holes and π‐holes are two types of regions of lower electronic density that are frequently
found in molecules. There are often positive electrostatic potentials associated with them …