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SWINGER: A clustering algorithm for concurrent coupling of atomistic and supramolecular liquids

Zavadlav, J., Marrink, S. J. & Praprotnik, M., 19-Apr-2019, In : Interface Focus. 9, 3, 10 p., 20180075.

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  • SWINGER: a clustering algorithm forconcurrent coupling of atomistic andsupramolecular liquids

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DOI

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.

Original languageEnglish
Article number20180075
Number of pages10
JournalInterface Focus
Volume9
Issue number3
Publication statusPublished - 19-Apr-2019

    Keywords

  • molecular dynamics, adaptive resolution, supramolecular coupling

ID: 82286248