Multiscale Coupling of Molecular Dynamics and Hydrodynamics: Application to DNA Translocation through a Nanopore
Fyta, Maria G.
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CitationFyta, Maria G., Simone Melchionna, Efthimios Kaxiras, and Sauro Succi. 2006. “Multiscale Coupling of Molecular Dynamics and Hydrodynamics: Application to DNA Translocation through a Nanopore.” Multiscale Modeling & Simulation 5 (4): 1156–73. https://doi.org/10.1137/060660576.
AbstractWe present a multiscale approach to the modeling of polymer dynamics in the presence of a fluid solvent. The approach combines Langevin molecular dynamics ( MD) techniques with a mesoscopic lattice Boltzmann (LB) method for the solvent dynamics. A unique feature of the present approach is that hydrodynamic interactions between the solute macromolecule and the aqueous solvent are handled explicitly, and yet in a computationally tractable way due to the dual particle-field nature of the LB solver. The suitability of the present LB-MD multiscale approach is demonstrated for the problem of polymer fast translocation through a nanopore. We also provide an interpretation of our results in the context of DNA translocation through a nanopore, a problem that has attracted much theoretical and experimental attention recently.
Citable link to this pagehttp://nrs.harvard.edu/urn-3:HUL.InstRepos:41384048
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