SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids
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Date
2019-06
Publication Type
Review Article
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yes
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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.
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published
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Journal / series
Volume
9 (3)
Pages / Article No.
20180075
Publisher
Royal Society
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Software
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Subject
molecular dynamics; adaptive resolution; supramolecular coupling
Organisational unit
03499 - Koumoutsakos, Petros (ehemalig) / Koumoutsakos, Petros (former)