Electrostatics calculations: recent methodological advances and applications to membranes

Abstract

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 electrostatic interactions have been developed for all-atom simulations and for modeling systems in which the uninteresting part of the system, for example, the solvent, is represented implicitly. Recent applications of electrostatic energy calculations have revealed new principles concerning the role of electrostatics in peptide binding to membranes and ion transport across membranes through protein channels.