Title :
Multiscale Simulation of Nanobiological Flows
Author :
Fyta, Maria ; Melchionna, Simone ; Kaxiras, Efthimios ; Succi, Sauro
Author_Institution :
Harvard Univ., Cambridge, MA
Abstract :
A new multiscale approach for simulating nanobiological flows uses concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The approach is based on a simple scheme of space- time information exchange between the atomistic and mesoscopic scales.
Keywords :
Boltzmann equation; biology computing; digital simulation; flow simulation; molecular biophysics; molecular dynamics method; biomolecules; mesoscopic lattice Boltzmann treatment; molecular dynamics; multiscale simulation; nanobiological flowsimulation; solvent hydrodynamics; space-time information exchange; Biological system modeling; Biological systems; Biology computing; Equations; Evolution (biology); Kinetic theory; Lattice Boltzmann methods; Nanobioscience; Physics computing; Solvents; Lattice Boltzmann equation; atomistic dynamics; multiscale coupling; multiscale modeling; nanopores; nanoscale; nanoscale modeling;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/MCSE.2008.100
