SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids. Issue 3 (6th June 2019)

• Record Type: Journal Article
• Authors: Zavadlav, Julija; Marrink, Siewert J.; Praprotnik, Matej
• Is Part Of: Interface focus. Volume 9:Issue 3(2019)
• Publication Date: 2019-06-06
• Subjects: molecular dynamics -- adaptive resolution -- supramolecular coupling; Physical sciences -- Periodicals; Life sciences -- Periodicals; 500
• DOI: 10.1098/rsfs.2018.0075
• Languages: English
• ISSNs: 2042-8898

Abstract

Abstract : In this contribution, we review recent developments and applications of a dynamic clustering algorithm SWINGER tailored for the multiscale molecular simulations of biomolecular systems. The algorithm on-the-fly redistributes solvent molecules among supramolecular clusters. In particular, we focus on its applications in combination with the adaptive resolution scheme, which concurrently couples atomistic and coarse-grained molecular representations. We showcase the versatility of our multiscale approach on a few applications to biomolecular systems coupling atomistic and supramolecular water models such as the well-established MARTINI and dissipative particle dynamics models and provide an outlook for future work.