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�…

The past few years have seen an exponential growth in the calculations of electrostatic
energies of macromolecules and an increased recognition of the crucial role of electrostatic�…

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�…

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

Here we introduce an electrostatic model that treats the complexity of electrostatic
interactions in a heterogeneous protein environment by using multiple parameters that take�…

One of the most direct benchmarks for electrostatic models of macromolecules is provided
by the p K a's of ionizable groups in proteins. Obtaining accurate results for such a�…

The relative stabilities of different conformations of a protein are determined by the balance
between a variety of forces, and these same forces influence the association constants for�…

Abstract The pKa Cooperative (http://www. pkacoop. org) was organized to advance
development of accurate and useful computational methods for structure‐based calculation�…

Calculations of electrostatic energies and forces are at the heart of the theoretical modeling
of biological molecules. During the past year, new methods for accurately treating�…

Accurate computational methods for predicting electrostatic energies are of major
importance for our understanding of protein energetics in general for computer-aided drug�…