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

VS Sandeep Inakollu, Daan P. Geerke, Christopher N. Rowley, Haibo Yu

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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.

Original languageEnglish
Pages (from-to)182-190
Number of pages9
JournalCurrent Opinion in Structural Biology
Volume61
Early online date8 Feb 2020
DOIs
Publication statusPublished - Apr 2020

Funding

The authors thank Dr Jing Huang (Westlake University, China), Dr Qiantao Wang (Sichuan University, China) and Mr Koen Visscher (Vrije Universiteit Amsterdam, the Netherlands) for comments on this article. The authors wish to acknowledge the Australian Government for an Australian International Postgraduate Award scholarship for V.I. DPG acknowledges financial support from the Netherlands Organization for Scientific Research ( NWO , VIDI grant 723.012.105 ). CNR thanks NSERC of Canada for funding through the Discovery Grants program (RGPIN-05795-2016). This research was in part supported under the Australian Research Council’s Discovery Project ( DP170101773 , H.Y.) and National Health and Medical Research Council Project Grant ( APP1145760 , H.Y.). This article is dedicated to the memory of Prof Herman J.C. Berendsen, one of the founding fathers of biomolecular simulations.

FundersFunder number
NSERC of CanadaRGPIN-05795-2016
Australian Research CouncilDP170101773
National Health and Medical Research CouncilAPP1145760
Nederlandse Organisatie voor Wetenschappelijk Onderzoek723.012.105
Sichuan University

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