Multiscale coupling of molecular dynamics and hydrodynamics: application to DNA translocation through a nanopore

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dc.creatorFyta, Maria G.
dc.creatorMelchionna, Simone
dc.creatorKaxiras, Efthimios
dc.creatorSucci, Sauro
dc.date2007-01-02
dc.date.accessioned2026-07-07T07:38:05Z
dc.date.available2026-07-07T07:38:05Z
dc.descriptionWe 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.
dc.description18 pages, 8 figures
dc.identifierhttps://arxiv.org/abs/physics/0701029
dc.identifierhttp://arxiv.org/abs/physics/0701029
dc.identifierMultiscale Modeling and Simulation, 5 (2006) 1156
dc.identifierdoi:10.1137/060660576
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/120994
dc.subjectBiological Physics
dc.subjectComputational Physics
dc.titleMultiscale coupling of molecular dynamics and hydrodynamics: application to DNA translocation through a nanopore
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