Lateral migration of peptides in transversely sheared flows in water: An atomistic-scale-resolving simulation

• The letteral diffusing of peptide becomes stronger in Poiseuille flow when Remolds increases. is sensitive to the initial position peptide. Multiple moving atomic-resolution zones are implemented for first time FH/MD method. computational cost 2–20 times less than molecular dynamics single diffusing. For atomistic scale-resolving simulations diffusion, which representative sorting micro-fluidic device, a hybrid Fluctuating Hydrodynamics - Molecular Dynamics (FH/MD) model based on two-phase analogy framework. Thanks used framework, comparison with existing literature, suggested captures inter-atomic forces between peptides and surrounding shell water atoms at resolution while concurrently taking into account non-uniform effect. In previous applications method, multiple here. comprise one two solvated applied, where each dynamically resolved. models validated pure all-atom no case then investigate how rate starting location parabolic profile affect their lateral migration over range Reynolds numbers. It estimated that flows considered, faster conventional non-equilibrium simulations.