Hybrid multiscale simulation reveals focusing of a diffusing peptide molecule by parallel shear flow in water
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Volume
280
Pagination
285 - 297
Publisher
DOI
10.1016/j.molliq.2019.01.152
Journal
Journal of Molecular Liquids
ISSN
0167-7322
Metadata
Show full item recordAbstract
The hybrid Molecular Dynamics - Fluctuating Hydrodynamics model is extended for multi-resolution simulations of molecular diffusion in water under a steady shear flow. Cases of water self-diffusion and a small protein diffusion in water are considered. For the switched-off flow effect, the model is validated in comparison with the reference all-atom equilibrium molecular dynamics solution. With the flow effect included, the multiscale model correctly captures the mean flow velocity distribution as well as the difference between mean square deviations in different directions with respect to the flow in accordance with the diffusion theory. Results of the simulations are analysed in the context of using hydrodynamic flow gradients for molecular diffusion focusing.