303 citations · 556 across the 7 of their papers we have counts for
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Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations
Maria Fyta, Jayanta Sircar, Efthimios Kaxiras +3
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Molecular Dynamics (MD) with a…
Coupling Lattice Boltzmann with Atomistic Dynamics for the multiscale simulation of nano-biological flows
Maria Fyta, Simone Melchionna, Efthimios Kaxiras +1
We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of s…
Multiscale coupling of molecular dynamics and hydrodynamics: application to DNA translocation through a nanopore
Maria G. Fyta, Simone Melchionna, Efthimios Kaxiras +1
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 me…