Coupling Lattice Boltzmann with Atomistic Dynamics for the multiscale simulation of nano-biological flows - Physics > Biological PhysicsReportar como inadecuado




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Abstract: We describe a recent multiscale approach based on the concurrent coupling ofconstrained molecular dynamics for long biomolecules with a mesoscopic latticeBoltzmann treatment of solvent hydrodynamics. The multiscale approach is basedon a simple scheme of exchange of space-time information between the atomisticand mesoscopic scales and is capable of describing self-consistent hydrodynamiceffects on molecular motion at a computational cost which scales linearly withboth solute size and solvent volume. For an application of our multiscalemethod, we consider the much studied problem of biopolymer translocationthrough nanopores: we find that the method reproduces with remarkable accuracythe statistical scaling behavior of the translocation process and providesvaluable insight into the cooperative aspects of biopolymer and hydrodynamicmotion.



Autor: Maria Fyta, Simone Melchionna, Efthimios Kaxiras, Sauro Succi

Fuente: https://arxiv.org/







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