Computer simulation is an important tool for scientific progress, especially when lab
experiments are either extremely costly and difficult or lack the required resolution. However …

Present experimental methods do not have sufficient resolution to investigate all processes
in virus particles at atomistic details. We report the results of molecular dynamics simulations …

Simulations of complete virus capsid at atomistic details have been performed using
standard molecular dynamics as well as original hybrid molecular dynamics/hydrodynamics …

A triple-scale model of a molecular liquid, where atomistic, coarse-grained, and
hydrodynamic descriptions of the same substance are consistently combined, is developed …

Structured water near surfaces is important in nonclassical crystallization, biomineralization,
and restructuring of cellular membranes. In addition to equilibrium structures, studied by …

A new hybrid molecular dynamics–hydrodynamics method based on the analogy with two-
phase flows is implemented that takes into account the feedback of molecular dynamics on …

Abstract The hybrid Molecular Dynamics-Fluctuating Hydrodynamics model is extended for
multi-resolution simulations of molecular diffusion in water under a steady shear flow. Cases …

For atomistic scale-resolving simulations of peptide diffusion, which are representative of
molecular sorting in micro-fluidic device, a hybrid Fluctuating Hydrodynamics-Molecular …

The thermostat‐consistent fully coupled molecular dynamics–generalized fluctuating
hydrodynamics method is developed for non‐equilibrium water flow simulations. The model …

The previously developed multiscale method for concurrently coupling atomistic and
continuum hydrodynamic representations of the same chemical substance is extended to …