Polarisable force fields: what do they add in biomolecular simulations?. (April 2020)

• Record Type: Journal Article
• Authors: Inakollu, VS Sandeep; Geerke, Daan P; Rowley, Christopher N; Yu, Haibo
• Is Part Of: Current opinion in structural biology. Volume 61(2020)
• Page Start: 182
• Page End: 190
• Publication Date: 2020-04
• Subjects: Molecular biology -- Periodicals; 570
• DOI: 10.1016/j.sbi.2019.12.012
• Languages: English
• ISSNs: 0959-440X

Abstract

Highlights: Induced polarisation is an essential component of biomolecular interactions like cation-pi, hydrogen bonding, and ionic interactions. Advances in simulation algorithms and computing hardware have made the rigorous inclusion of these interactions into new models. Recent simulations have examined the effects of induced polarization on membrane permeation, ion-biomolecule interactions, and protein dynamics. 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. Polarisation 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.