Multiscale Coupling of Molecular Dynamics and Hydrodynamics: Application to DNA Translocation through a Nanopore

@article{Fyta2006MultiscaleCO,
  title={Multiscale Coupling of Molecular Dynamics and Hydrodynamics: Application to DNA Translocation through a Nanopore},
  author={Maria Fyta and S. Melchionna and E. Kaxiras and S. Succi},
  journal={Multiscale Model. Simul.},
  year={2006},
  volume={5},
  pages={1156-1173}
}
  • Maria Fyta, S. Melchionna, +1 author S. Succi
  • Published 2006
  • Computer Science, Mathematics, Physics
  • Multiscale Model. Simul.
  • 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… CONTINUE READING
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