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.
Original language | English |
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Article number | 20180075 |
Number of pages | 10 |
Journal | Interface Focus |
Volume | 9 |
Issue number | 3 |
DOIs | |
Publication status | Published - 19-Apr-2019 |
Keywords
- molecular dynamics
- adaptive resolution
- supramolecular coupling