A Comprehensive Review of Electrostatic Modelling in Biomolecular Simulations

Abstract

Electrostatic interactions are omnipresent in biology and play an important role in carrying out and determining the outcome of biological processes. Understanding biomolecular processes and the underlying phenomena, thus, requires an accurate representation of the system’s electrostatics. Computational methods like molecular dynamics simulations, owing to their atomistic resolution and the ability to describe biomolecular motion, interaction and structural fluctuations in atomic detail, have over time gained a lot of importance as a supporting tool for experiments in the quest to obtain mechanistic understanding of biological processes. With the important role that electrostatic interactions play in biology, accurate modelling of these interactions is important for obtaining reliable results from molecular simulations of biomolecules. In this review, we discuss the basics of biomolecular electrostatics, and state of the art and the recent developments in modelling electrostatic interaction in molecular dynamics simulations.