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 …

We present a new modification of graphene oxide with very high content (85 wt%) of oxygen-
containing functional groups (hydroxy, epoxy, lactol, carboxyl, and carbonyl groups) that …

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

Ultrasound is widely used as a noninvasive method in therapeutic and diagnostic
applications. These can be further optimized by computational approaches, as they allow for …

This work is motivated by the goal of designing simulation software for technical devices
that, at their functional core, rely on atomistic‐scale processes embedded in a larger‐scale …

Smoothed dissipative particle dynamics (SDPD)[P. Español and M. Revenga, Phys. Rev. E
67, 026705 (2003)] is a thermodynamically consistent particle-based continuum …

Ultrasound can be used to manipulate protein function and activity, as well as for targeted
drug delivery, making it a powerful diagnostic and therapeutic modality with wide …

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

Abstract A hybrid Molecular Dynamics/Fluctuating Hydrodynamics framework based on the
analogy with two-phase hydrodynamics has been extended to dynamically tracking the …

The results of boxed dynamics (BXD) fully atomistic simulations of protein unfolding by
atomic force microscopy (AFM) in both force clamp (FC) and velocity clamp (VC) modes are …