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

Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

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

In bionanotechnology, the field of creating functional materials consisting of bio-inspired
molecules, the function and shape of a nanostructure only appear through the assembly of …

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 …

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

We present a multiscale simulation of a DNA molecule in 1 M NaCl salt solution
environment, employing the adaptive resolution simulation approach that allows the solvent …

Understanding aqueous interfaces at the molecular level is not only fundamentally
important, but also highly relevant for a variety of disciplines. For instance, electrode–water …