Polarisable force fields: What do they add in biomolecular simulations?

TL;DR

This review discusses recent advances in polarizable force fields for biomolecular simulations, highlighting their potential to improve accuracy over traditional non-polarizable models and outlining future research directions.

Contribution

It summarizes the latest developments in polarizable force fields and their applications in addressing complex biological questions.

Findings

Enhanced accuracy in electrostatic interactions

Successful application to complex biomolecular systems

Outlook for future development in the field

Abstract

The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which describe electrostatic interactions as the sum of Coulombic interactions between fixed atomic charges. Polarization of these charge distributions is incorporated only in a mean-field manner. In the past decade, extensive efforts have been devoted to developing simple, efficient, and yet generally applicable polarisable force fields for biomolecular simulations. In this review, we summarise the latest developments in accounting for key biomolecular interactions with polarisable force fields and applications to address challenging biological questions. In the end, we provide an outlook for future development in polarisable force fields.