Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

Typical experimental setups for molecular systems must deal with a certain coupling to the
external environment, that is, the system is open and exchanges mass, momentum, and …

Proteins are natural polymers that play an essential role in both living organisms and
biotechnological applications. During certain bioprocessing steps, they can be exposed to …

We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on
discussing its basic principles and presenting its current numerical and theoretical …

We investigate the role of the thermodynamic (TD) force as an essential and sufficient
technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force …

In molecular simulation and fluid mechanics, the coupling of a particle domain with a
continuum representation of its embedding environment is an ongoing challenge. In this …

Progress in the development of coupled atomistic–continuum methods for simulations of
critical dynamic material behavior has been hampered by a spurious wave reflection …

In this work, we demonstrate selected optimization changes in the simple design of filtration
masks to increase particle removal efficiency (PRE) and filter quality factor by combining …

Open boundary molecular dynamics (OBMD) simulations of a sheared star polymer melt
under isothermal conditions are performed to study the rheology and molecular structure of …

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 …