Multiscale coupling of molecular dynamics and hydrodynamics: Application to DNA translocation through a nanopore (Articolo in rivista)

Type
Label
  • Multiscale coupling of molecular dynamics and hydrodynamics: Application to DNA translocation through a nanopore (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1137/060660576 (literal)
Alternative label
  • Fyta, MG; Melchionna, S; Kaxiras, E; Succi, S Fyta M., Melchionna S., Succi S., Kaxiras E. (2006)
    Multiscale coupling of molecular dynamics and hydrodynamics: Application to DNA translocation through a nanopore
    in Multiscale modeling & simulation (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Fyta, MG; Melchionna, S; Kaxiras, E; Succi, S Fyta M., Melchionna S., Succi S., Kaxiras E. (literal)
Pagina inizio
  • 1156 (literal)
Pagina fine
  • 1173 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 5 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Harvard Univ, Dept Phys, Cambridge, MA 02138 USA; Harvard Univ, Div Engn & Appl Sci, Cambridge, MA 02138 USA; Univ Roma La Sapienza, Dept Phys, INFM SOFT, I-00185 Rome, Italy; CNR, Ist Applicaz Calcolo, I-00161 Rome, Italy (literal)
Titolo
  • Multiscale coupling of molecular dynamics and hydrodynamics: Application to DNA translocation through a nanopore (literal)
Abstract
  • We 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. (literal)
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