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Multiscale coupling of molecular dynamics and hydrodynamics: an application to bio-polymer
 

Summary: Multiscale coupling of molecular dynamics and
hydrodynamics: an application to bio-polymer
translocation through a nanopore
Sauro Succi(1)
(1)
Istituto Applicazioni Calcolo, CNR,
Viale del Policlinico 137, 00161, Roma, Italy
May 2, 2007
Abstract
A new multiscale approach to the modeling of polymer dynamics in the
presence of a fluid solvent is presented. The approach combines Langevin
Molecular Dynamics (MD) techniques with a mesoscopic Lattice-Boltzmann
(LB) method for the self-consistent 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 efficient 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 bio-polymer fast-translocation through a
nanopore. The simulations clearly show that hydrodynamic interactions pro-
vide a self-consistent cooperative environment, which results in a significant

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collections: Physics