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

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.

SUBMITTER: Zavadlav J 

PROVIDER: S-EPMC6501350 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature