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

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

In the last few decades, computer simulations have become a fundamental tool in the field of
soft matter science, allowing researchers to investigate the properties of a large variety of …

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 …

Conspectus Concentration-driven processes in solution, ie, phenomena that are sustained
by persistent concentration gradients, such as crystallization and surface adsorption, are …

We present an adaptive resolution simulation of protein G in multiscale water. We couple
atomistic water around the protein with mesoscopic water, where four water molecules are …

Molecular dynamics studies of chemical processes in solution are of great value in a wide
spectrum of applications, which range from nano-technology to pharmaceutical chemistry …

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 …

This article deals with the molecular dynamics simulation of open systems that can
exchange energy and matter with a reservoir; the physics of the reservoir and its interactions …