Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

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 …

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

The simulation of open molecular systems requires explicit or implicit reservoirs of energy
and particles. Whereas full atomistic resolution is desired in the region of interest, there is …

Molecular simulation is a scientific tool used in many fields including material science and
biology. This requires constant development and enhancement of algorithms within …

A fully atomistic modelling of many biophysical and biochemical processes at biologically
relevant length-and time scales is beyond our reach with current computational resources …

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 …

Many popular methods for the calculation of chemical potentials rely on the insertion of test
particles into the target system. In the case of liquids and liquid mixtures, this procedure …

In multi‐resolution simulations, different system components are simultaneously modeled at
different levels of resolution, these being smoothly coupled together. In the case of enzyme …