Physics – Biological Physics
Scientific paper
2007-01-02
Multiscale Modeling and Simulation, 5 (2006) 1156
Physics
Biological Physics
18 pages, 8 figures
Scientific paper
10.1137/060660576
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.
Fyta Maria G.
Kaxiras Efthimios
Melchionna Simone
Succi Sauro
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