Accurate biomolecular simulations account for electronic polarization

TL;DR

This paper discusses how accounting for electronic polarization improves the accuracy of classical biomolecular simulations, emphasizing recent advances that enable explicit or implicit inclusion of polarization effects.

Contribution

It reviews recent methods and computational strategies for incorporating electronic polarization into biomolecular simulations, highlighting their impact on accuracy and feasibility.

Findings

Explicit polarizable models enhance simulation accuracy.

Electronic continuum correction offers a cost-effective alternative.

Recent computational advances enable realistic large-scale simulations.

Abstract

In this perspective, we discuss where and how accounting for electronic many-body polarization affects the accuracy of classical molecular dynamics simulations of biomolecules.While the effects of electronic polarization are highly pronounced for molecules with an opposite total charge, they are also non-negligible for interactions with overall neutral molecules. For instance, neglecting these effects in important biomolecules like amino acids and phospholipids affects the structure of proteins and membranes having a large impact on interpreting experimental data as well as building coarse grained models. With the combined advances in theory, algorithms and computational power it is currently realistic to perform simulations with explicit polarizable dipoles on systems with relevant sizes and complexity. Alternatively, the effects of electronic polarization can also be included at zero additional computational cost compared to standard fixed-charge force fields using the electronic continuum correction, as was recently demonstrated for several classes of biomolecules.