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

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

Research output: Contribution to JournalReview articleAcademicpeer-review

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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
Early online date8 Feb 2020
Publication statusPublished - Apr 2020


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